Molecule SMILES: CCC1C(O)CC2CN12
Rotational constants A, B, C (GHz): 2.4665, 1.44705, 1.13967
Dipole moment mu (Debye): 2.4681
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1188.2994
Zero-point vibrational energy (Hartree): 0.195098
Internal energy at 0 K (Hartree): -404.333933
Internal energy at 298.15 K (Hartree): -404.324987
Enthalpy at 298.15 K (Hartree): -404.324043
Free energy at 298.15 K (Hartree): -404.367274
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -2042.2531408601
Atomization energy at 298.15 K (kcal/mol): -2056.1919982771
Atomization enthalpy at 298.15 K (kcal/mol): -2068.63989431
Atomization free energy at 298.15 K (kcal/mol): -1893.555470675