Molecule SMILES: CC1=CC(=O)C(O)CC1
Rotational constants A, B, C (GHz): 2.4583, 1.41842, 1.04057
Dipole moment mu (Debye): 3.0634
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1197.0807
Zero-point vibrational energy (Hartree): 0.159496
Internal energy at 0 K (Hartree): -423.071093
Internal energy at 298.15 K (Hartree): -423.062306
Enthalpy at 298.15 K (Hartree): -423.061362
Free energy at 298.15 K (Hartree): -423.104608
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1889.9322337091
Atomization energy at 298.15 K (kcal/mol): -1901.305206825
Atomization enthalpy at 298.15 K (kcal/mol): -1911.974114843
Atomization free energy at 298.15 K (kcal/mol): -1761.452275995