Molecule SMILES: CC1C=CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.35827, 1.76503, 1.35125
Dipole moment mu (Debye): 1.5886
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1052.5053
Zero-point vibrational energy (Hartree): 0.184133
Internal energy at 0 K (Hartree): -387.088988
Internal energy at 298.15 K (Hartree): -387.080899
Enthalpy at 298.15 K (Hartree): -387.079955
Free energy at 298.15 K (Hartree): -387.121061
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -2037.494740113
Atomization energy at 298.15 K (kcal/mol): -2051.0834475081
Atomization enthalpy at 298.15 K (kcal/mol): -2062.938347536
Atomization free energy at 298.15 K (kcal/mol): -1894.9949763211