Molecule SMILES: CC1=CC(=O)C(O)C1
Rotational constants A, B, C (GHz): 3.76144, 1.64991, 1.19787
Dipole moment mu (Debye): 3.7679
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 984.6653
Zero-point vibrational energy (Hartree): 0.130106
Internal energy at 0 K (Hartree): -383.783498
Internal energy at 298.15 K (Hartree): -383.775755
Enthalpy at 298.15 K (Hartree): -383.774811
Free energy at 298.15 K (Hartree): -383.815613
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1613.6544537161
Atomization energy at 298.15 K (kcal/mol): -1623.0162604871
Atomization enthalpy at 298.15 K (kcal/mol): -1631.906807999
Atomization free energy at 298.15 K (kcal/mol): -1506.794063579