Molecule SMILES: CC1C2C=CC1C2(C)O
Rotational constants A, B, C (GHz): 2.76026, 1.6077, 1.28339
Dipole moment mu (Debye): 1.3368
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1076.2167
Zero-point vibrational energy (Hartree): 0.18235
Internal energy at 0 K (Hartree): -387.062837
Internal energy at 298.15 K (Hartree): -387.054416
Enthalpy at 298.15 K (Hartree): -387.053471
Free energy at 298.15 K (Hartree): -387.094958
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -2021.0847522541
Atomization energy at 298.15 K (kcal/mol): -2034.4651266611
Atomization enthalpy at 298.15 K (kcal/mol): -2046.31939918
Atomization free energy at 298.15 K (kcal/mol): -1878.6151088941