Molecule SMILES: CC1=CC2CC(CC1)O2
Rotational constants A, B, C (GHz): 2.88485, 1.4779, 1.17964
Dipole moment mu (Debye): 1.9168
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1132.4794
Zero-point vibrational energy (Hartree): 0.184507
Internal energy at 0 K (Hartree): -387.088555
Internal energy at 298.15 K (Hartree): -387.080599
Enthalpy at 298.15 K (Hartree): -387.079655
Free energy at 298.15 K (Hartree): -387.120665
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -2037.223028716
Atomization energy at 298.15 K (kcal/mol): -2050.8951948081
Atomization enthalpy at 298.15 K (kcal/mol): -2062.750094836
Atomization free energy at 298.15 K (kcal/mol): -1894.746482757