Molecule SMILES: CC1=CC(O)C2CC1C2
Rotational constants A, B, C (GHz): 2.41379, 1.62055, 1.20057
Dipole moment mu (Debye): 1.9816
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1120.5465
Zero-point vibrational energy (Hartree): 0.184233
Internal energy at 0 K (Hartree): -387.09258
Internal energy at 298.15 K (Hartree): -387.084422
Enthalpy at 298.15 K (Hartree): -387.083478
Free energy at 298.15 K (Hartree): -387.124753
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -2039.748752441
Atomization energy at 298.15 K (kcal/mol): -2053.2941617151
Atomization enthalpy at 298.15 K (kcal/mol): -2065.149061743
Atomization free energy at 298.15 K (kcal/mol): -1897.311739549