Molecule SMILES: CC12CC1(O)COC2=O
Rotational constants A, B, C (GHz): 2.50245, 1.72742, 1.24304
Dipole moment mu (Debye): 4.8073
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1018.7113
Zero-point vibrational energy (Hartree): 0.135207
Internal energy at 0 K (Hartree): -458.995832
Internal energy at 298.15 K (Hartree): -458.987381
Enthalpy at 298.15 K (Hartree): -458.986437
Free energy at 298.15 K (Hartree): -459.028575
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1706.3720460111
Atomization energy at 298.15 K (kcal/mol): -1716.1781291541
Atomization enthalpy at 298.15 K (kcal/mol): -1725.6610451621
Atomization free energy at 298.15 K (kcal/mol): -1590.522589449