Molecule SMILES: CC1NCC1(N)C#N
Rotational constants A, B, C (GHz): 2.96804, 1.68511, 1.52089
Dipole moment mu (Debye): 3.7435
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 927.0374
Zero-point vibrational energy (Hartree): 0.142899
Internal energy at 0 K (Hartree): -360.026896
Internal energy at 298.15 K (Hartree): -360.018595
Enthalpy at 298.15 K (Hartree): -360.017651
Free energy at 298.15 K (Hartree): -360.059276
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1593.242840964
Atomization energy at 298.15 K (kcal/mol): -1603.142422948
Atomization enthalpy at 298.15 K (kcal/mol): -1612.625966465
Atomization free energy at 298.15 K (kcal/mol): -1479.450986413