Molecule SMILES: c1c(nc([nH]1)N)C#N
Rotational constants A, B, C (GHz): 6.65166, 1.35538, 1.12819
Dipole moment mu (Debye): 7.7108
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 960.9007
Zero-point vibrational energy (Hartree): 0.086746
Internal energy at 0 K (Hartree): -373.758585
Internal energy at 298.15 K (Hartree): -373.75179
Enthalpy at 298.15 K (Hartree): -373.750845
Free energy at 298.15 K (Hartree): -373.789454
Heat capacity at 298.15 K (cal/mol K): 25.131
Atomization energy at 0 K (kcal/mol): -1276.956342149
Atomization energy at 298.15 K (kcal/mol): -1283.357561458
Atomization enthalpy at 298.15 K (kcal/mol): -1289.875497441
Atomization free energy at 298.15 K (kcal/mol): -1195.33561901