Molecule SMILES: CC(O)C12CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.48739, 1.07555, 0.96899
Dipole moment mu (Debye): 4.0556
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1262.5367
Zero-point vibrational energy (Hartree): 0.157656
Internal energy at 0 K (Hartree): -423.019079
Internal energy at 298.15 K (Hartree): -423.010106
Enthalpy at 298.15 K (Hartree): -423.009162
Free energy at 298.15 K (Hartree): -423.052861
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1857.292980583
Atomization energy at 298.15 K (kcal/mol): -1868.5492370251
Atomization enthalpy at 298.15 K (kcal/mol): -1879.218145043
Atomization free energy at 298.15 K (kcal/mol): -1728.9805677721