Molecule SMILES: C1CC1CC(C=O)C=O
Rotational constants A, B, C (GHz): 2.324, 1.03764, 0.75967
Dipole moment mu (Debye): 2.049
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1480.9028
Zero-point vibrational energy (Hartree): 0.156322
Internal energy at 0 K (Hartree): -423.027515
Internal energy at 298.15 K (Hartree): -423.017835
Enthalpy at 298.15 K (Hartree): -423.016891
Free energy at 298.15 K (Hartree): -423.063665
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1862.5866465071
Atomization energy at 298.15 K (kcal/mol): -1873.399254086
Atomization enthalpy at 298.15 K (kcal/mol): -1884.068162104
Atomization free energy at 298.15 K (kcal/mol): -1735.7601750081