Molecule SMILES: OC12CC(C1)C(C=O)=C2
Rotational constants A, B, C (GHz): 4.19253, 1.11697, 1.02198
Dipole moment mu (Debye): 3.1875
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1166.5498
Zero-point vibrational energy (Hartree): 0.135797
Internal energy at 0 K (Hartree): -421.807053
Internal energy at 298.15 K (Hartree): -421.799327
Enthalpy at 298.15 K (Hartree): -421.798383
Free energy at 298.15 K (Hartree): -421.839225
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1724.5873772631
Atomization energy at 298.15 K (kcal/mol): -1734.8490319401
Atomization enthalpy at 298.15 K (kcal/mol): -1744.331947948
Atomization free energy at 298.15 K (kcal/mol): -1608.635636734