Molecule SMILES: OC1(C=O)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.99119, 1.09994, 1.08074
Dipole moment mu (Debye): 3.3445
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1124.223
Zero-point vibrational energy (Hartree): 0.110562
Internal energy at 0 K (Hartree): -457.758017
Internal energy at 298.15 K (Hartree): -457.750103
Enthalpy at 298.15 K (Hartree): -457.749159
Free energy at 298.15 K (Hartree): -457.790651
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1557.4836130901
Atomization energy at 298.15 K (kcal/mol): -1565.8495630781
Atomization enthalpy at 298.15 K (kcal/mol): -1574.1464870761
Atomization free energy at 298.15 K (kcal/mol): -1454.9367198191