Molecule SMILES: N=C(C#N)N1CC1C#N
Rotational constants A, B, C (GHz): 2.15848, 1.60098, 1.13481
Dipole moment mu (Debye): 6.5369
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1057.8975
Zero-point vibrational energy (Hartree): 0.089015
Internal energy at 0 K (Hartree): -411.768405
Internal energy at 298.15 K (Hartree): -411.760195
Enthalpy at 298.15 K (Hartree): -411.759251
Free energy at 298.15 K (Hartree): -411.801973
Heat capacity at 298.15 K (cal/mol K): 28.698
Atomization energy at 0 K (kcal/mol): -1379.270429581
Atomization energy at 298.15 K (kcal/mol): -1385.672903908
Atomization enthalpy at 298.15 K (kcal/mol): -1392.783835896
Atomization free energy at 298.15 K (kcal/mol): -1290.216234828