Molecule SMILES: CC(O)C1=CCC(=O)C1
Rotational constants A, B, C (GHz): 3.344, 0.95657, 0.87951
Dipole moment mu (Debye): 2.3447
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1380.198
Zero-point vibrational energy (Hartree): 0.157419
Internal energy at 0 K (Hartree): -423.06029
Internal energy at 298.15 K (Hartree): -423.050962
Enthalpy at 298.15 K (Hartree): -423.050018
Free energy at 298.15 K (Hartree): -423.095095
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1883.1532539821
Atomization energy at 298.15 K (kcal/mol): -1894.1867447291
Atomization enthalpy at 298.15 K (kcal/mol): -1904.855652747
Atomization free energy at 298.15 K (kcal/mol): -1755.4827828781