Molecule SMILES: CC1=CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.9371, 2.39714, 1.67755
Dipole moment mu (Debye): 1.3114
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 838.0583
Zero-point vibrational energy (Hartree): 0.153844
Internal energy at 0 K (Hartree): -347.778183
Internal energy at 298.15 K (Hartree): -347.770741
Enthalpy at 298.15 K (Hartree): -347.769797
Free energy at 298.15 K (Hartree): -347.809322
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1746.6524762301
Atomization energy at 298.15 K (kcal/mol): -1757.9808962071
Atomization enthalpy at 298.15 K (kcal/mol): -1768.057435729
Atomization free energy at 298.15 K (kcal/mol): -1626.0646992091