Molecule SMILES: CC12CC(CO1)CC2=O
Rotational constants A, B, C (GHz): 2.34726, 1.94265, 1.46803
Dipole moment mu (Debye): 3.4214
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 974.2567
Zero-point vibrational energy (Hartree): 0.160221
Internal energy at 0 K (Hartree): -423.064305
Internal energy at 298.15 K (Hartree): -423.056585
Enthalpy at 298.15 K (Hartree): -423.055641
Free energy at 298.15 K (Hartree): -423.096142
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1885.6727026171
Atomization energy at 298.15 K (kcal/mol): -1897.715227836
Atomization enthalpy at 298.15 K (kcal/mol): -1908.384135854
Atomization free energy at 298.15 K (kcal/mol): -1756.139784801