Molecule SMILES: CC1=CC(O)C(CO)C1
Rotational constants A, B, C (GHz): 3.20363, 1.0808, 0.87963
Dipole moment mu (Debye): 3.3722
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1363.6671
Zero-point vibrational energy (Hartree): 0.182869
Internal energy at 0 K (Hartree): -424.241883
Internal energy at 298.15 K (Hartree): -424.232556
Enthalpy at 298.15 K (Hartree): -424.231612
Free energy at 298.15 K (Hartree): -424.276154
Heat capacity at 298.15 K (cal/mol K): 35.476
Atomization energy at 0 K (kcal/mol): -1996.761875905
Atomization energy at 298.15 K (kcal/mol): -2009.573099649
Atomization enthalpy at 298.15 K (kcal/mol): -2021.427999677
Atomization free energy at 298.15 K (kcal/mol): -1855.385353223