Molecule SMILES: CNc1cc(n[nH]1)C#N
Rotational constants A, B, C (GHz): 4.46857, 0.95988, 0.79494
Dipole moment mu (Debye): 7.9419
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1361.5313
Zero-point vibrational energy (Hartree): 0.114745
Internal energy at 0 K (Hartree): -413.016002
Internal energy at 298.15 K (Hartree): -413.007695
Enthalpy at 298.15 K (Hartree): -413.006751
Free energy at 298.15 K (Hartree): -413.049225
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1534.29715554
Atomization energy at 298.15 K (kcal/mol): -1542.415866982
Atomization enthalpy at 298.15 K (kcal/mol): -1550.71279098
Atomization free energy at 298.15 K (kcal/mol): -1431.65550841