Molecule SMILES: C(C#N)n1nc(nn1)N
Rotational constants A, B, C (GHz): 4.24573, 1.02601, 0.90858
Dipole moment mu (Debye): 2.4222
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1222.3941
Zero-point vibrational energy (Hartree): 0.091077
Internal energy at 0 K (Hartree): -445.09734
Internal energy at 298.15 K (Hartree): -445.08955
Enthalpy at 298.15 K (Hartree): -445.088605
Free energy at 298.15 K (Hartree): -445.130621
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1288.129139894
Atomization energy at 298.15 K (kcal/mol): -1294.793912983
Atomization enthalpy at 298.15 K (kcal/mol): -1301.904217462
Atomization free energy at 298.15 K (kcal/mol): -1198.27863622