Molecule SMILES: CC1C2CC3C1(O)C23O
Rotational constants A, B, C (GHz): 2.34507, 1.70552, 1.33321
Dipole moment mu (Debye): 2.127
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1042.3671
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -422.963036
Internal energy at 298.15 K (Hartree): -422.954496
Enthalpy at 298.15 K (Hartree): -422.953552
Free energy at 298.15 K (Hartree): -422.995448
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1822.1254936961
Atomization energy at 298.15 K (kcal/mol): -1833.6534615351
Atomization enthalpy at 298.15 K (kcal/mol): -1844.322369553
Atomization free energy at 298.15 K (kcal/mol): -1692.9533935551