Molecule SMILES: C(#N)c1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.03576, 1.95478, 0.99722
Dipole moment mu (Debye): 5.6934
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.3112
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1039.0041
Zero-point vibrational energy (Hartree): 0.057001
Internal energy at 0 K (Hartree): -426.667277
Internal energy at 298.15 K (Hartree): -426.660452
Enthalpy at 298.15 K (Hartree): -426.659507
Free energy at 298.15 K (Hartree): -426.699096
Heat capacity at 298.15 K (cal/mol K): 23.923
Atomization energy at 0 K (kcal/mol): -1167.550147999
Atomization energy at 298.15 K (kcal/mol): -1172.15543655
Atomization enthalpy at 298.15 K (kcal/mol): -1177.486753014
Atomization free energy at 298.15 K (kcal/mol): -1097.146775744