Molecule SMILES: c1ncnc(n1)C#N
Rotational constants A, B, C (GHz): 6.44601, 1.65191, 1.31493
Dipole moment mu (Debye): 3.5279
Isotropic polarizability alpha (Bohr^3): 59.7
HOMO energy (Hartree): -0.304
LUMO energy (Hartree): -0.1045
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 819.1745
Zero-point vibrational energy (Hartree): 0.063413
Internal energy at 0 K (Hartree): -372.550957
Internal energy at 298.15 K (Hartree): -372.545154
Enthalpy at 298.15 K (Hartree): -372.54421
Free energy at 298.15 K (Hartree): -372.581123
Heat capacity at 298.15 K (cal/mol K): 20.368
Atomization energy at 0 K (kcal/mol): -1147.010523411
Atomization energy at 298.15 K (kcal/mol): -1152.25712616
Atomization enthalpy at 298.15 K (kcal/mol): -1157.589697642
Atomization free energy at 298.15 K (kcal/mol): -1078.319623217