Molecule SMILES: CC1C2CC(O2)C=C1C
Rotational constants A, B, C (GHz): 2.54658, 1.67993, 1.25797
Dipole moment mu (Debye): 1.7555
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1090.9825
Zero-point vibrational energy (Hartree): 0.183543
Internal energy at 0 K (Hartree): -387.087015
Internal energy at 298.15 K (Hartree): -387.078791
Enthalpy at 298.15 K (Hartree): -387.077846
Free energy at 298.15 K (Hartree): -387.119302
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -2036.2566648561
Atomization energy at 298.15 K (kcal/mol): -2049.7606585361
Atomization enthalpy at 298.15 K (kcal/mol): -2061.614931055
Atomization free energy at 298.15 K (kcal/mol): -1893.8911879901