Molecule SMILES: CC1=CC(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.44324, 1.56919, 1.06788
Dipole moment mu (Debye): 2.1344
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1124.133
Zero-point vibrational energy (Hartree): 0.135108
Internal energy at 0 K (Hartree): -458.996209
Internal energy at 298.15 K (Hartree): -458.987405
Enthalpy at 298.15 K (Hartree): -458.986461
Free energy at 298.15 K (Hartree): -459.029795
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1706.6086169041
Atomization energy at 298.15 K (kcal/mol): -1716.1931893701
Atomization enthalpy at 298.15 K (kcal/mol): -1725.6761053781
Atomization free energy at 298.15 K (kcal/mol): -1591.288150429