Molecule SMILES: CC1(N)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.91989, 1.87309, 1.4168
Dipole moment mu (Debye): 4.8344
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 925.9874
Zero-point vibrational energy (Hartree): 0.141008
Internal energy at 0 K (Hartree): -360.029114
Internal energy at 298.15 K (Hartree): -360.019889
Enthalpy at 298.15 K (Hartree): -360.018945
Free energy at 298.15 K (Hartree): -360.062338
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1594.634655926
Atomization energy at 298.15 K (kcal/mol): -1603.954419594
Atomization enthalpy at 298.15 K (kcal/mol): -1613.437963111
Atomization free energy at 298.15 K (kcal/mol): -1481.372418971