Molecule SMILES: CC12CC3CC1(O)C23O
Rotational constants A, B, C (GHz): 1.91615, 1.80118, 1.68715
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 997.7888
Zero-point vibrational energy (Hartree): 0.158003
Internal energy at 0 K (Hartree): -422.967545
Internal energy at 298.15 K (Hartree): -422.958845
Enthalpy at 298.15 K (Hartree): -422.957901
Free energy at 298.15 K (Hartree): -423.000124
Heat capacity at 298.15 K (cal/mol K): 33.988
Atomization energy at 0 K (kcal/mol): -1824.954931777
Atomization energy at 298.15 K (kcal/mol): -1836.3824981761
Atomization enthalpy at 298.15 K (kcal/mol): -1847.051406194
Atomization free energy at 298.15 K (kcal/mol): -1695.8876256391