Molecule SMILES: CC12CC3=CC(O)C1C23
Rotational constants A, B, C (GHz): 2.9307, 1.53711, 1.30024
Dipole moment mu (Debye): 2.1603
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1044.8695
Zero-point vibrational energy (Hartree): 0.158911
Internal energy at 0 K (Hartree): -385.788679
Internal energy at 298.15 K (Hartree): -385.78082
Enthalpy at 298.15 K (Hartree): -385.779876
Free energy at 298.15 K (Hartree): -385.820525
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1849.3907597461
Atomization energy at 298.15 K (kcal/mol): -1861.3466887231
Atomization enthalpy at 298.15 K (kcal/mol): -1872.015596741
Atomization free energy at 298.15 K (kcal/mol): -1720.119513183