Molecule SMILES: CNC(=O)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.94873, 1.03875, 0.98721
Dipole moment mu (Debye): 4.5531
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1335.4246
Zero-point vibrational energy (Hartree): 0.169984
Internal energy at 0 K (Hartree): -440.309478
Internal energy at 298.15 K (Hartree): -440.299485
Enthalpy at 298.15 K (Hartree): -440.29854
Free energy at 298.15 K (Hartree): -440.344834
Heat capacity at 298.15 K (cal/mol K): 36.055
Atomization energy at 0 K (kcal/mol): -1890.5741754161
Atomization energy at 298.15 K (kcal/mol): -1902.078297913
Atomization enthalpy at 298.15 K (kcal/mol): -1913.339574427
Atomization free energy at 298.15 K (kcal/mol): -1756.255873966