Molecule SMILES: O1N=NC=C2N=CN=C12
Rotational constants A, B, C (GHz): 3.96298, 1.36606, 1.01588
Dipole moment mu (Debye): 3.7035
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.1234
HOMO-LUMO gap (Hartree): 0.1287
Electronic spatial extent r2 (Bohr^2): 1031.6933
Zero-point vibrational energy (Hartree): 0.06579
Internal energy at 0 K (Hartree): -447.725422
Internal energy at 298.15 K (Hartree): -447.718295
Enthalpy at 298.15 K (Hartree): -447.717351
Free energy at 298.15 K (Hartree): -447.757411
Heat capacity at 298.15 K (cal/mol K): 25.292
Atomization energy at 0 K (kcal/mol): -1215.964977385
Atomization energy at 298.15 K (kcal/mol): -1221.269310962
Atomization enthalpy at 298.15 K (kcal/mol): -1227.19425094
Atomization free energy at 298.15 K (kcal/mol): -1139.034884021