Molecule SMILES: CC1=CC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 3.07216, 1.67208, 1.48677
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 975.2598
Zero-point vibrational energy (Hartree): 0.162019
Internal energy at 0 K (Hartree): -385.901783
Internal energy at 298.15 K (Hartree): -385.894879
Enthalpy at 298.15 K (Hartree): -385.893935
Free energy at 298.15 K (Hartree): -385.932709
Heat capacity at 298.15 K (cal/mol K): 28.965
Atomization energy at 0 K (kcal/mol): -1920.3645376821
Atomization energy at 298.15 K (kcal/mol): -1932.9197377541
Atomization enthalpy at 298.15 K (kcal/mol): -1943.588645772
Atomization free energy at 298.15 K (kcal/mol): -1790.5159828391