Molecule SMILES: CC12CC(=O)CC1C2O
Rotational constants A, B, C (GHz): 2.49804, 1.4791, 1.28218
Dipole moment mu (Debye): 3.5745
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1081.8105
Zero-point vibrational energy (Hartree): 0.158361
Internal energy at 0 K (Hartree): -423.048311
Internal energy at 298.15 K (Hartree): -423.039706
Enthalpy at 298.15 K (Hartree): -423.038762
Free energy at 298.15 K (Hartree): -423.081243
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1875.6363236711
Atomization energy at 298.15 K (kcal/mol): -1887.1235034251
Atomization enthalpy at 298.15 K (kcal/mol): -1897.7924114431
Atomization free energy at 298.15 K (kcal/mol): -1746.79052821