Molecule SMILES: CC1C(CC=O)CC1=O
Rotational constants A, B, C (GHz): 3.14271, 0.91501, 0.78095
Dipole moment mu (Debye): 1.376
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1454.0841
Zero-point vibrational energy (Hartree): 0.156268
Internal energy at 0 K (Hartree): -423.045767
Internal energy at 298.15 K (Hartree): -423.036118
Enthalpy at 298.15 K (Hartree): -423.035174
Free energy at 298.15 K (Hartree): -423.081577
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1874.0399407751
Atomization energy at 298.15 K (kcal/mol): -1884.8720011331
Atomization enthalpy at 298.15 K (kcal/mol): -1895.540909151
Atomization free energy at 298.15 K (kcal/mol): -1747.000116216