Molecule SMILES: CC1=CC=CC2CC1O2
Rotational constants A, B, C (GHz): 2.70706, 1.7386, 1.26164
Dipole moment mu (Debye): 1.6568
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1046.2938
Zero-point vibrational energy (Hartree): 0.161225
Internal energy at 0 K (Hartree): -385.883404
Internal energy at 298.15 K (Hartree): -385.875895
Enthalpy at 298.15 K (Hartree): -385.874951
Free energy at 298.15 K (Hartree): -385.91499
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1908.831549771
Atomization energy at 298.15 K (kcal/mol): -1921.0071068981
Atomization enthalpy at 298.15 K (kcal/mol): -1931.676014916
Atomization free energy at 298.15 K (kcal/mol): -1779.3971508681