Molecule SMILES: OC12CC(C1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.33822, 1.38542, 1.17672
Dipole moment mu (Debye): 2.6809
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1072.5817
Zero-point vibrational energy (Hartree): 0.160235
Internal energy at 0 K (Hartree): -423.049503
Internal energy at 298.15 K (Hartree): -423.041578
Enthalpy at 298.15 K (Hartree): -423.040634
Free energy at 298.15 K (Hartree): -423.081884
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1876.3843143991
Atomization energy at 298.15 K (kcal/mol): -1888.2982002731
Atomization enthalpy at 298.15 K (kcal/mol): -1898.967108291
Atomization free energy at 298.15 K (kcal/mol): -1747.192761479