Molecule SMILES: CC(=O)C1=CCC(O)C1
Rotational constants A, B, C (GHz): 3.24761, 1.05381, 0.88195
Dipole moment mu (Debye): 3.4126
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1343.9523
Zero-point vibrational energy (Hartree): 0.157993
Internal energy at 0 K (Hartree): -423.061229
Internal energy at 298.15 K (Hartree): -423.052044
Enthalpy at 298.15 K (Hartree): -423.051099
Free energy at 298.15 K (Hartree): -423.095739
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1883.7424849331
Atomization energy at 298.15 K (kcal/mol): -1894.8657094671
Atomization enthalpy at 298.15 K (kcal/mol): -1905.533989976
Atomization free energy at 298.15 K (kcal/mol): -1755.8868986741