Molecule SMILES: ON=C1C2NC2CC1O
Rotational constants A, B, C (GHz): 2.80728, 1.482, 1.1291
Dipole moment mu (Debye): 2.3559
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1079.6915
Zero-point vibrational energy (Hartree): 0.136748
Internal energy at 0 K (Hartree): -455.078512
Internal energy at 298.15 K (Hartree): -455.070494
Enthalpy at 298.15 K (Hartree): -455.06955
Free energy at 298.15 K (Hartree): -455.111165
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1597.379380292
Atomization energy at 298.15 K (kcal/mol): -1607.456547323
Atomization enthalpy at 298.15 K (kcal/mol): -1616.939463331
Atomization free energy at 298.15 K (kcal/mol): -1481.113257754