Molecule SMILES: OC12CC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.82716, 2.53784, 1.86631
Dipole moment mu (Debye): 1.8046
Isotropic polarizability alpha (Bohr^3): 57.1
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 740.7133
Zero-point vibrational energy (Hartree): 0.107011
Internal energy at 0 K (Hartree): -419.652915
Internal energy at 298.15 K (Hartree): -419.646217
Enthalpy at 298.15 K (Hartree): -419.645273
Free energy at 298.15 K (Hartree): -419.683567
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1395.3792131201
Atomization energy at 298.15 K (kcal/mol): -1403.619033799
Atomization enthalpy at 298.15 K (kcal/mol): -1411.323589301
Atomization free energy at 298.15 K (kcal/mol): -1300.715715416