Molecule SMILES: CC1=CC2CC(O2)C=C1
Rotational constants A, B, C (GHz): 3.12289, 1.52173, 1.21122
Dipole moment mu (Debye): 1.6626
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1080.4738
Zero-point vibrational energy (Hartree): 0.161135
Internal energy at 0 K (Hartree): -385.881724
Internal energy at 298.15 K (Hartree): -385.874206
Enthalpy at 298.15 K (Hartree): -385.873261
Free energy at 298.15 K (Hartree): -385.913338
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1907.7773346511
Atomization energy at 298.15 K (kcal/mol): -1919.9472441971
Atomization enthalpy at 298.15 K (kcal/mol): -1930.615524706
Atomization free energy at 298.15 K (kcal/mol): -1778.3605060001