Molecule SMILES: OC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 3.00868, 2.71804, 1.83355
Dipole moment mu (Debye): 3.096
Isotropic polarizability alpha (Bohr^3): 56.78
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 725.6118
Zero-point vibrational energy (Hartree): 0.108434
Internal energy at 0 K (Hartree): -419.692536
Internal energy at 298.15 K (Hartree): -419.686385
Enthalpy at 298.15 K (Hartree): -419.68544
Free energy at 298.15 K (Hartree): -419.722526
Heat capacity at 298.15 K (cal/mol K): 24.544
Atomization energy at 0 K (kcal/mol): -1420.2417472091
Atomization energy at 298.15 K (kcal/mol): -1428.824815311
Atomization enthalpy at 298.15 K (kcal/mol): -1436.5287433041
Atomization free energy at 298.15 K (kcal/mol): -1325.1628385471