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Gasoline’s power throughput per kg is $12\,200\:\mathrm{Wh/kg}$ (Wikipedia.org). Are there any other fuels that have a higher power output that are not considered viable solutions as they are difficult to handle or have negative externalities?

Also what characteristics of their molecular structure give them the high energy throughput?

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    $\begingroup$ A table of energy released per mass of fuel (not counting other masses such as oxidizer) can be found in the energy density article on Wikipedia. Also of interest is that Wikipedia states (without citation) that the chemical reaction which produces most energy per total mass of reactants (fuel+oxidizer) is the combustion of beryllium metal, producing beryllium oxide. $\endgroup$
    – Nicolau Saker Neto
    Jun 12, 2015 at 15:35
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    – DrMoishe Pippik
    Jan 10, 2017 at 3:12

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I would suggest you take a look at what they use as rocket fuel. There are a lot of fuels with higher power densities but they wouldn't work well on the highway.

The Navy has had great success with powering vessels on nuclear energy. That is the ultimate top of the viable fuel density list. Maybe one day fusion will become viable, then it will be at the top of the list.

As for the second part of your question, the characteristics of chemical fuels have to with free radicals.

Any viable fuel needs to be readily split into component parts (triggered by a spark or sudden compression or the like) that then combine in other configurations in an exothermic reaction so you get a net energy output.

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