Molecule SMILES: CC1NC1C=O
Rotational constants A, B, C (GHz): 6.92044, 2.46124, 2.05055
Dipole moment mu (Debye): 3.196
Isotropic polarizability alpha (Bohr^3): 51.36
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 616.9206
Zero-point vibrational energy (Hartree): 0.107279
Internal energy at 0 K (Hartree): -286.474509
Internal energy at 298.15 K (Hartree): -286.468144
Enthalpy at 298.15 K (Hartree): -286.4672
Free energy at 298.15 K (Hartree): -286.50452
Heat capacity at 298.15 K (cal/mol K): 22.227
Atomization energy at 0 K (kcal/mol): -1215.52885863
Atomization energy at 298.15 K (kcal/mol): -1223.088459553
Atomization enthalpy at 298.15 K (kcal/mol): -1230.201274068
Atomization free energy at 298.15 K (kcal/mol): -1132.235824006