Molecule SMILES: CC(C#N)(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.03829, 1.53472, 1.31367
Dipole moment mu (Debye): 3.9061
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1069.38
Zero-point vibrational energy (Hartree): 0.122732
Internal energy at 0 K (Hartree): -396.911229
Internal energy at 298.15 K (Hartree): -396.902149
Enthalpy at 298.15 K (Hartree): -396.901205
Free energy at 298.15 K (Hartree): -396.944996
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1617.155326427
Atomization energy at 298.15 K (kcal/mol): -1625.678153665
Atomization enthalpy at 298.15 K (kcal/mol): -1634.568073668
Atomization free energy at 298.15 K (kcal/mol): -1508.477670226