Molecule SMILES: CNc1c([nH]cn1)C#N
Rotational constants A, B, C (GHz): 2.37118, 1.51038, 0.93034
Dipole moment mu (Debye): 3.1205
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1191.6686
Zero-point vibrational energy (Hartree): 0.114929
Internal energy at 0 K (Hartree): -413.042144
Internal energy at 298.15 K (Hartree): -413.033692
Enthalpy at 298.15 K (Hartree): -413.032748
Free energy at 298.15 K (Hartree): -413.075731
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1550.701495818
Atomization energy at 298.15 K (kcal/mol): -1558.729218455
Atomization enthalpy at 298.15 K (kcal/mol): -1567.026142453
Atomization free energy at 298.15 K (kcal/mol): -1448.288261964