Molecule SMILES: c1c(ncnc1N)C#N
Rotational constants A, B, C (GHz): 3.79505, 1.22697, 0.92736
Dipole moment mu (Debye): 5.9367
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1150.8922
Zero-point vibrational energy (Hartree): 0.092044
Internal energy at 0 K (Hartree): -411.86502
Internal energy at 298.15 K (Hartree): -411.857622
Enthalpy at 298.15 K (Hartree): -411.856678
Free energy at 298.15 K (Hartree): -411.896943
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1439.897211616
Atomization energy at 298.15 K (kcal/mol): -1446.809223251
Atomization enthalpy at 298.15 K (kcal/mol): -1453.920155239
Atomization free energy at 298.15 K (kcal/mol): -1349.810764558