Molecule SMILES: CC1C(O)CC11CN1C
Rotational constants A, B, C (GHz): 2.78772, 1.24694, 1.06602
Dipole moment mu (Debye): 0.8174
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1242.7528
Zero-point vibrational energy (Hartree): 0.192351
Internal energy at 0 K (Hartree): -404.304793
Internal energy at 298.15 K (Hartree): -404.294974
Enthalpy at 298.15 K (Hartree): -404.29403
Free energy at 298.15 K (Hartree): -404.339252
Heat capacity at 298.15 K (cal/mol K): 37.095
Atomization energy at 0 K (kcal/mol): -2023.9675286001
Atomization energy at 298.15 K (kcal/mol): -2037.3585706601
Atomization enthalpy at 298.15 K (kcal/mol): -2049.806466693
Atomization free energy at 298.15 K (kcal/mol): -1875.971413477