Molecule SMILES: C1C=CC(O1)(CO)CO
Rotational constants A, B, C (GHz): 2.14074, 1.61623, 1.21223
Dipole moment mu (Debye): 1.0238
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1099.2558
Zero-point vibrational energy (Hartree): 0.158416
Internal energy at 0 K (Hartree): -460.153105
Internal energy at 298.15 K (Hartree): -460.143919
Enthalpy at 298.15 K (Hartree): -460.142975
Free energy at 298.15 K (Hartree): -460.18745
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1804.719649054
Atomization energy at 298.15 K (kcal/mol): -1815.84161857
Atomization enthalpy at 298.15 K (kcal/mol): -1826.510526588
Atomization free energy at 298.15 K (kcal/mol): -1676.5045001381