Molecule SMILES: CC(=N)OC1CC(=O)C1
Rotational constants A, B, C (GHz): 4.85297, 0.82329, 0.76117
Dipole moment mu (Debye): 3.8813
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1492.4004
Zero-point vibrational energy (Hartree): 0.145201
Internal energy at 0 K (Hartree): -439.105511
Internal energy at 298.15 K (Hartree): -439.096276
Enthalpy at 298.15 K (Hartree): -439.095332
Free energy at 298.15 K (Hartree): -439.140652
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1762.925667127
Atomization energy at 298.15 K (kcal/mol): -1773.128335958
Atomization enthalpy at 298.15 K (kcal/mol): -1783.204247971
Atomization free energy at 298.15 K (kcal/mol): -1641.843413014