Molecule SMILES: ON=C1C2NC2C1C=O
Rotational constants A, B, C (GHz): 1.94154, 1.78654, 1.02486
Dipole moment mu (Debye): 3.8367
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1114.5095
Zero-point vibrational energy (Hartree): 0.111075
Internal energy at 0 K (Hartree): -453.84821
Internal energy at 298.15 K (Hartree): -453.839993
Enthalpy at 298.15 K (Hartree): -453.839049
Free energy at 298.15 K (Hartree): -453.881609
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1453.205422488
Atomization energy at 298.15 K (kcal/mol): -1461.38060974
Atomization enthalpy at 298.15 K (kcal/mol): -1469.677533738
Atomization free energy at 298.15 K (kcal/mol): -1350.778383436