Molecule SMILES: c1ccnc(c1)CC#N
Rotational constants A, B, C (GHz): 4.49982, 1.07599, 0.87298
Dipole moment mu (Debye): 3.4707
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1241.943
Zero-point vibrational energy (Hartree): 0.115196
Internal energy at 0 K (Hartree): -379.748948
Internal energy at 298.15 K (Hartree): -379.741527
Enthalpy at 298.15 K (Hartree): -379.740583
Free energy at 298.15 K (Hartree): -379.782159
Heat capacity at 298.15 K (cal/mol K): 27.264
Atomization energy at 0 K (kcal/mol): -1664.269329656
Atomization energy at 298.15 K (kcal/mol): -1672.94526909
Atomization enthalpy at 298.15 K (kcal/mol): -1681.242193088
Atomization free energy at 298.15 K (kcal/mol): -1562.236366256