Molecule SMILES: CC1OCC(CC=O)=C1
Rotational constants A, B, C (GHz): 4.73326, 0.80859, 0.74191
Dipole moment mu (Debye): 2.8397
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1536.917
Zero-point vibrational energy (Hartree): 0.157171
Internal energy at 0 K (Hartree): -423.043701
Internal energy at 298.15 K (Hartree): -423.034284
Enthalpy at 298.15 K (Hartree): -423.033339
Free energy at 298.15 K (Hartree): -423.079668
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1872.7435071811
Atomization energy at 298.15 K (kcal/mol): -1883.7211496271
Atomization enthalpy at 298.15 K (kcal/mol): -1894.389430136
Atomization free energy at 298.15 K (kcal/mol): -1745.8022015351