Molecule SMILES: ON=C1CC2CNC2=C1
Rotational constants A, B, C (GHz): 4.75796, 1.06071, 0.89898
Dipole moment mu (Debye): 2.7868
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1252.3239
Zero-point vibrational energy (Hartree): 0.137724
Internal energy at 0 K (Hartree): -417.943831
Internal energy at 298.15 K (Hartree): -417.936205
Enthalpy at 298.15 K (Hartree): -417.935261
Free energy at 298.15 K (Hartree): -417.97589
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1649.541693426
Atomization energy at 298.15 K (kcal/mol): -1659.865471494
Atomization enthalpy at 298.15 K (kcal/mol): -1669.348387502
Atomization free energy at 298.15 K (kcal/mol): -1533.158854214