Molecule SMILES: CC(=O)C12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 3.82585, 1.07744, 0.98024
Dipole moment mu (Debye): 2.0015
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1245.8237
Zero-point vibrational energy (Hartree): 0.157437
Internal energy at 0 K (Hartree): -423.000054
Internal energy at 298.15 K (Hartree): -422.991025
Enthalpy at 298.15 K (Hartree): -422.990081
Free energy at 298.15 K (Hartree): -423.034585
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1845.354621858
Atomization energy at 298.15 K (kcal/mol): -1856.5757377961
Atomization enthalpy at 298.15 K (kcal/mol): -1867.244645814
Atomization free energy at 298.15 K (kcal/mol): -1717.5122132881