Molecule SMILES: CC1CN1CC(=O)C=O
Rotational constants A, B, C (GHz): 3.33458, 0.95629, 0.89798
Dipole moment mu (Debye): 0.9906
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1215
Electronic spatial extent r2 (Bohr^2): 1354.4947
Zero-point vibrational energy (Hartree): 0.144318
Internal energy at 0 K (Hartree): -439.061663
Internal energy at 298.15 K (Hartree): -439.052083
Enthalpy at 298.15 K (Hartree): -439.051139
Free energy at 298.15 K (Hartree): -439.097123
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1735.4106524951
Atomization energy at 298.15 K (kcal/mol): -1745.396830721
Atomization enthalpy at 298.15 K (kcal/mol): -1755.472742734
Atomization free energy at 298.15 K (kcal/mol): -1614.528573753