Molecule SMILES: CC1C=CC2(C)CC1O2
Rotational constants A, B, C (GHz): 3.23642, 1.43315, 1.27604
Dipole moment mu (Debye): 1.5201
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1102.7762
Zero-point vibrational energy (Hartree): 0.182928
Internal energy at 0 K (Hartree): -387.090538
Internal energy at 298.15 K (Hartree): -387.082309
Enthalpy at 298.15 K (Hartree): -387.081364
Free energy at 298.15 K (Hartree): -387.122603
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -2038.467379063
Atomization energy at 298.15 K (kcal/mol): -2051.9682351981
Atomization enthalpy at 298.15 K (kcal/mol): -2063.822507717
Atomization free energy at 298.15 K (kcal/mol): -1895.9625951991