Molecule SMILES: CC1=CC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.79824, 1.54388, 1.41298
Dipole moment mu (Debye): 1.2222
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 990.3067
Zero-point vibrational energy (Hartree): 0.161605
Internal energy at 0 K (Hartree): -385.876966
Internal energy at 298.15 K (Hartree): -385.870119
Enthalpy at 298.15 K (Hartree): -385.869175
Free energy at 298.15 K (Hartree): -385.907862
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1904.791646829
Atomization energy at 298.15 K (kcal/mol): -1917.3826149141
Atomization enthalpy at 298.15 K (kcal/mol): -1928.051522932
Atomization free energy at 298.15 K (kcal/mol): -1774.9242667161