Molecule SMILES: C1C=CC=C(CO1)CO
Rotational constants A, B, C (GHz): 3.32198, 1.12132, 0.87441
Dipole moment mu (Debye): 1.4362
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1319.789
Zero-point vibrational energy (Hartree): 0.159625
Internal energy at 0 K (Hartree): -423.016887
Internal energy at 298.15 K (Hartree): -423.008141
Enthalpy at 298.15 K (Hartree): -423.007197
Free energy at 298.15 K (Hartree): -423.050591
Heat capacity at 298.15 K (cal/mol K): 32.504
Atomization energy at 0 K (kcal/mol): -1855.9174808551
Atomization energy at 298.15 K (kcal/mol): -1867.3161818401
Atomization enthalpy at 298.15 K (kcal/mol): -1877.985089858
Atomization free energy at 298.15 K (kcal/mol): -1727.556122342