Molecule SMILES: CNc1cnc([nH]1)C#N
Rotational constants A, B, C (GHz): 6.29527, 0.88762, 0.78259
Dipole moment mu (Debye): 7.3278
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1386.4146
Zero-point vibrational energy (Hartree): 0.114637
Internal energy at 0 K (Hartree): -413.030816
Internal energy at 298.15 K (Hartree): -413.022509
Enthalpy at 298.15 K (Hartree): -413.021565
Free energy at 298.15 K (Hartree): -413.064017
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1543.593073866
Atomization energy at 298.15 K (kcal/mol): -1551.711785308
Atomization enthalpy at 298.15 K (kcal/mol): -1560.008709306
Atomization free energy at 298.15 K (kcal/mol): -1440.937621538