Molecule SMILES: OC1(CC1)C1NC1C=O
Rotational constants A, B, C (GHz): 2.96278, 1.1014, 0.99962
Dipole moment mu (Debye): 3.9792
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1246.849
Zero-point vibrational energy (Hartree): 0.146172
Internal energy at 0 K (Hartree): -439.047158
Internal energy at 298.15 K (Hartree): -439.038365
Enthalpy at 298.15 K (Hartree): -439.037421
Free energy at 298.15 K (Hartree): -439.08103
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -1726.3086344501
Atomization energy at 298.15 K (kcal/mol): -1736.788662259
Atomization enthalpy at 298.15 K (kcal/mol): -1746.864574272
Atomization free energy at 298.15 K (kcal/mol): -1604.430071416