Molecule SMILES: CC1=CC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.80967, 1.67444, 1.45899
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 997.4373
Zero-point vibrational energy (Hartree): 0.16111
Internal energy at 0 K (Hartree): -385.90162
Internal energy at 298.15 K (Hartree): -385.894223
Enthalpy at 298.15 K (Hartree): -385.893278
Free energy at 298.15 K (Hartree): -385.933071
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -1920.262253715
Atomization energy at 298.15 K (kcal/mol): -1932.5080918501
Atomization enthalpy at 298.15 K (kcal/mol): -1943.176372359
Atomization free energy at 298.15 K (kcal/mol): -1790.7431410971