Molecule SMILES: CC1=CC(O)C(O)C1
Rotational constants A, B, C (GHz): 3.56347, 1.6001, 1.24314
Dipole moment mu (Debye): 2.8901
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1004.6735
Zero-point vibrational energy (Hartree): 0.153812
Internal energy at 0 K (Hartree): -384.955951
Internal energy at 298.15 K (Hartree): -384.947845
Enthalpy at 298.15 K (Hartree): -384.946901
Free energy at 298.15 K (Hartree): -384.988229
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1721.5276433791
Atomization energy at 298.15 K (kcal/mol): -1732.438769871
Atomization enthalpy at 298.15 K (kcal/mol): -1742.5153093931
Atomization free energy at 298.15 K (kcal/mol): -1601.398575437