Molecule SMILES: c1c(nc(cn1)N)C#N
Rotational constants A, B, C (GHz): 3.4831, 1.29117, 0.94239
Dipole moment mu (Debye): 5.5379
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1138.2816
Zero-point vibrational energy (Hartree): 0.091784
Internal energy at 0 K (Hartree): -411.854942
Internal energy at 298.15 K (Hartree): -411.847642
Enthalpy at 298.15 K (Hartree): -411.846698
Free energy at 298.15 K (Hartree): -411.886727
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1433.573175914
Atomization energy at 298.15 K (kcal/mol): -1440.546683431
Atomization enthalpy at 298.15 K (kcal/mol): -1447.657615419
Atomization free energy at 298.15 K (kcal/mol): -1343.400132614