Molecule SMILES: CN1CC(CO)C1C=O
Rotational constants A, B, C (GHz): 2.13245, 1.32479, 0.90809
Dipole moment mu (Debye): 2.3681
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1313.9257
Zero-point vibrational energy (Hartree): 0.168639
Internal energy at 0 K (Hartree): -440.249978
Internal energy at 298.15 K (Hartree): -440.24007
Enthalpy at 298.15 K (Hartree): -440.239125
Free energy at 298.15 K (Hartree): -440.285584
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1853.237389916
Atomization energy at 298.15 K (kcal/mol): -1864.794850678
Atomization enthalpy at 298.15 K (kcal/mol): -1876.056127192
Atomization free energy at 298.15 K (kcal/mol): -1719.075965716