Molecule SMILES: ON=C1C=C2CC3C1N23
Rotational constants A, B, C (GHz): 4.67536, 1.28103, 1.13239
Dipole moment mu (Debye): 2.2249
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1046.6063
Zero-point vibrational energy (Hartree): 0.113198
Internal energy at 0 K (Hartree): -416.661517
Internal energy at 298.15 K (Hartree): -416.654704
Enthalpy at 298.15 K (Hartree): -416.65376
Free energy at 298.15 K (Hartree): -416.692597
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1472.729737514
Atomization energy at 298.15 K (kcal/mol): -1481.7865749111
Atomization enthalpy at 298.15 K (kcal/mol): -1490.083498909
Atomization free energy at 298.15 K (kcal/mol): -1369.103528763