Molecule SMILES: CNc1c(nc[nH]1)C#N
Rotational constants A, B, C (GHz): 2.2474, 1.59242, 0.94391
Dipole moment mu (Debye): 8.0471
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1178.1744
Zero-point vibrational energy (Hartree): 0.114734
Internal energy at 0 K (Hartree): -413.036046
Internal energy at 298.15 K (Hartree): -413.02766
Enthalpy at 298.15 K (Hartree): -413.026716
Free energy at 298.15 K (Hartree): -413.069646
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1546.874945936
Atomization energy at 298.15 K (kcal/mol): -1554.9440841671
Atomization enthalpy at 298.15 K (kcal/mol): -1563.241008165
Atomization free energy at 298.15 K (kcal/mol): -1444.469869699