Molecule SMILES: CC1=CC2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.26336, 1.94459, 1.41191
Dipole moment mu (Debye): 1.9186
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 996.246
Zero-point vibrational energy (Hartree): 0.160452
Internal energy at 0 K (Hartree): -423.027312
Internal energy at 298.15 K (Hartree): -423.01941
Enthalpy at 298.15 K (Hartree): -423.018466
Free energy at 298.15 K (Hartree): -423.059321
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1862.4592621801
Atomization energy at 298.15 K (kcal/mol): -1874.3875807611
Atomization enthalpy at 298.15 K (kcal/mol): -1885.056488779
Atomization free energy at 298.15 K (kcal/mol): -1733.0342759121