Molecule SMILES: CC1CC2(O)CC2C1=O
Rotational constants A, B, C (GHz): 2.66489, 1.41109, 1.14917
Dipole moment mu (Debye): 3.7841
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1126.6582
Zero-point vibrational energy (Hartree): 0.158706
Internal energy at 0 K (Hartree): -423.046475
Internal energy at 298.15 K (Hartree): -423.037814
Enthalpy at 298.15 K (Hartree): -423.03687
Free energy at 298.15 K (Hartree): -423.079593
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1874.4842171471
Atomization energy at 298.15 K (kcal/mol): -1885.9362563971
Atomization enthalpy at 298.15 K (kcal/mol): -1896.6051644151
Atomization free energy at 298.15 K (kcal/mol): -1745.75513836