Molecule SMILES: CC12CC1C(O)CC2=O
Rotational constants A, B, C (GHz): 2.67758, 1.4849, 1.09274
Dipole moment mu (Debye): 2.1713
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1131.8741
Zero-point vibrational energy (Hartree): 0.158826
Internal energy at 0 K (Hartree): -423.051192
Internal energy at 298.15 K (Hartree): -423.042497
Enthalpy at 298.15 K (Hartree): -423.041553
Free energy at 298.15 K (Hartree): -423.084287
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1877.4441771001
Atomization energy at 298.15 K (kcal/mol): -1888.8748810441
Atomization enthalpy at 298.15 K (kcal/mol): -1899.5437890621
Atomization free energy at 298.15 K (kcal/mol): -1748.7006656061