Molecule SMILES: CNc1nc(co1)C#N
Rotational constants A, B, C (GHz): 6.71679, 0.89979, 0.80005
Dipole moment mu (Debye): 6.514
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1349.8835
Zero-point vibrational energy (Hartree): 0.102111
Internal energy at 0 K (Hartree): -432.910515
Internal energy at 298.15 K (Hartree): -432.902301
Enthalpy at 298.15 K (Hartree): -432.901356
Free energy at 298.15 K (Hartree): -432.943861
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1480.374052152
Atomization energy at 298.15 K (kcal/mol): -1487.6625691871
Atomization enthalpy at 298.15 K (kcal/mol): -1495.365869671
Atomization free energy at 298.15 K (kcal/mol): -1384.547152762