Molecule SMILES: C(C#N)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.641, 0.7825, 0.7192
Dipole moment mu (Debye): 3.9407
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1428.0265
Zero-point vibrational energy (Hartree): 0.09151
Internal energy at 0 K (Hartree): -445.092252
Internal energy at 298.15 K (Hartree): -445.084481
Enthalpy at 298.15 K (Hartree): -445.083537
Free energy at 298.15 K (Hartree): -445.126078
Heat capacity at 298.15 K (cal/mol K): 26.761
Atomization energy at 0 K (kcal/mol): -1284.936374102
Atomization energy at 298.15 K (kcal/mol): -1291.613069862
Atomization enthalpy at 298.15 K (kcal/mol): -1298.72400185
Atomization free energy at 298.15 K (kcal/mol): -1195.427862833