Molecule SMILES: OCC12CC(C1)CC2=O
Rotational constants A, B, C (GHz): 2.65343, 1.61556, 1.24876
Dipole moment mu (Debye): 3.4554
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1049.9835
Zero-point vibrational energy (Hartree): 0.160845
Internal energy at 0 K (Hartree): -423.035752
Internal energy at 298.15 K (Hartree): -423.028006
Enthalpy at 298.15 K (Hartree): -423.027062
Free energy at 298.15 K (Hartree): -423.067888
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1867.7554381401
Atomization energy at 298.15 K (kcal/mol): -1879.781648125
Atomization enthalpy at 298.15 K (kcal/mol): -1890.450556143
Atomization free energy at 298.15 K (kcal/mol): -1738.410145515