Molecule SMILES: CC1=CC2(C)CC2C1O
Rotational constants A, B, C (GHz): 2.70948, 1.40868, 1.06405
Dipole moment mu (Debye): 1.4932
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1209.6889
Zero-point vibrational energy (Hartree): 0.181785
Internal energy at 0 K (Hartree): -387.097351
Internal energy at 298.15 K (Hartree): -387.088134
Enthalpy at 298.15 K (Hartree): -387.08719
Free energy at 298.15 K (Hartree): -387.1306
Heat capacity at 298.15 K (cal/mol K): 35.764
Atomization energy at 0 K (kcal/mol): -2042.7425978801
Atomization energy at 298.15 K (kcal/mol): -2055.6234751231
Atomization enthalpy at 298.15 K (kcal/mol): -2067.478375151
Atomization free energy at 298.15 K (kcal/mol): -1900.9807846721