Molecule SMILES: OC1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 3.66839, 1.62024, 1.3871
Dipole moment mu (Debye): 4.3555
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 914.7092
Zero-point vibrational energy (Hartree): 0.13001
Internal energy at 0 K (Hartree): -383.708161
Internal energy at 298.15 K (Hartree): -383.700665
Enthalpy at 298.15 K (Hartree): -383.69972
Free energy at 298.15 K (Hartree): -383.740272
Heat capacity at 298.15 K (cal/mol K): 27.828
Atomization energy at 0 K (kcal/mol): -1566.3798081831
Atomization energy at 298.15 K (kcal/mol): -1575.8966096771
Atomization enthalpy at 298.15 K (kcal/mol): -1584.78652968
Atomization free energy at 298.15 K (kcal/mol): -1459.5169080101