Molecule SMILES: CC1CC1C(O)CC=O
Rotational constants A, B, C (GHz): 3.23472, 0.79791, 0.7292
Dipole moment mu (Debye): 3.6427
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1615.781
Zero-point vibrational energy (Hartree): 0.179314
Internal energy at 0 K (Hartree): -424.220807
Internal energy at 298.15 K (Hartree): -424.210244
Enthalpy at 298.15 K (Hartree): -424.2093
Free energy at 298.15 K (Hartree): -424.257628
Heat capacity at 298.15 K (cal/mol K): 37.36
Atomization energy at 0 K (kcal/mol): -1983.5364962211
Atomization energy at 298.15 K (kcal/mol): -1995.5721188411
Atomization enthalpy at 298.15 K (kcal/mol): -2007.427018869
Atomization free energy at 298.15 K (kcal/mol): -1843.7601214891