Molecule SMILES: OC(CCC=O)C1CC1
Rotational constants A, B, C (GHz): 4.8365, 0.62514, 0.59871
Dipole moment mu (Debye): 3.0173
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1867.451
Zero-point vibrational energy (Hartree): 0.180157
Internal energy at 0 K (Hartree): -424.220132
Internal energy at 298.15 K (Hartree): -424.20998
Enthalpy at 298.15 K (Hartree): -424.209035
Free energy at 298.15 K (Hartree): -424.256609
Heat capacity at 298.15 K (cal/mol K): 36.313
Atomization energy at 0 K (kcal/mol): -1983.112927646
Atomization energy at 298.15 K (kcal/mol): -1995.406456465
Atomization enthalpy at 298.15 K (kcal/mol): -2007.260728984
Atomization free energy at 298.15 K (kcal/mol): -1843.1206898181