Molecule SMILES: CC1=CC(=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.50136, 1.54634, 1.05688
Dipole moment mu (Debye): 2.4784
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1124.9364
Zero-point vibrational energy (Hartree): 0.135219
Internal energy at 0 K (Hartree): -458.998516
Internal energy at 298.15 K (Hartree): -458.98987
Enthalpy at 298.15 K (Hartree): -458.988926
Free energy at 298.15 K (Hartree): -459.031842
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1708.0562801671
Atomization energy at 298.15 K (kcal/mol): -1717.739999055
Atomization enthalpy at 298.15 K (kcal/mol): -1727.222915063
Atomization free energy at 298.15 K (kcal/mol): -1592.572661352