Molecule SMILES: CNc1c[nH]c(n1)C#N
Rotational constants A, B, C (GHz): 6.31421, 0.88967, 0.78658
Dipole moment mu (Debye): 5.7847
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1383.4576
Zero-point vibrational energy (Hartree): 0.114568
Internal energy at 0 K (Hartree): -413.034668
Internal energy at 298.15 K (Hartree): -413.02636
Enthalpy at 298.15 K (Hartree): -413.025415
Free energy at 298.15 K (Hartree): -413.067811
Heat capacity at 298.15 K (cal/mol K): 30.061
Atomization energy at 0 K (kcal/mol): -1546.010238534
Atomization energy at 298.15 K (kcal/mol): -1554.128322467
Atomization enthalpy at 298.15 K (kcal/mol): -1562.424618956
Atomization free energy at 298.15 K (kcal/mol): -1443.318390684