The chemical compound with the SMILES NC1=CNNc2c(N)cc(N)cc21 has a optimized gas-phase molecular energy at the PBE level of theory of -644.08367 Hartree.
The {#molecule|compound|chemical|molecular species|chemical compound!} with the {SMILES__description} {#representation of |!}{SMILES#} has a {optGasEnergy__names__noun} of {optGasEnergy#} {optGasEnergy__units}.