Molecule SMILES: CC1CN1C(=O)CC#N
Rotational constants A, B, C (GHz): 2.42261, 1.25956, 1.06287
Dipole moment mu (Debye): 3.1201
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1196.07
Zero-point vibrational energy (Hartree): 0.134679
Internal energy at 0 K (Hartree): -418.024056
Internal energy at 298.15 K (Hartree): -418.014776
Enthalpy at 298.15 K (Hartree): -418.013832
Free energy at 298.15 K (Hartree): -418.059151
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1699.883602951
Atomization energy at 298.15 K (kcal/mol): -1709.169481133
Atomization enthalpy at 298.15 K (kcal/mol): -1718.652397141
Atomization free energy at 298.15 K (kcal/mol): -1585.405881063