Molecule SMILES: CNc1nc([nH]n1)C#N
Rotational constants A, B, C (GHz): 6.89056, 0.89946, 0.80125
Dipole moment mu (Debye): 3.8034
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1347.1821
Zero-point vibrational energy (Hartree): 0.103169
Internal energy at 0 K (Hartree): -429.080962
Internal energy at 298.15 K (Hartree): -429.072778
Enthalpy at 298.15 K (Hartree): -429.071833
Free energy at 298.15 K (Hartree): -429.114052
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1426.455968836
Atomization energy at 298.15 K (kcal/mol): -1433.762683632
Atomization enthalpy at 298.15 K (kcal/mol): -1441.465984116
Atomization free energy at 298.15 K (kcal/mol): -1330.108236976