Molecule SMILES: CC1=CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.69577, 1.65531, 1.20829
Dipole moment mu (Debye): 2.8844
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 983.6654
Zero-point vibrational energy (Hartree): 0.12926
Internal energy at 0 K (Hartree): -383.772508
Internal energy at 298.15 K (Hartree): -383.76462
Enthalpy at 298.15 K (Hartree): -383.763676
Free energy at 298.15 K (Hartree): -383.80477
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1606.7581298061
Atomization energy at 298.15 K (kcal/mol): -1616.028947772
Atomization enthalpy at 298.15 K (kcal/mol): -1624.919495284
Atomization free energy at 298.15 K (kcal/mol): -1499.9899834921