Molecule SMILES: c1ccnc(c1)C#N
Rotational constants A, B, C (GHz): 5.86576, 1.60007, 1.25714
Dipole moment mu (Debye): 5.6205
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 878.977
Zero-point vibrational energy (Hartree): 0.087129
Internal energy at 0 K (Hartree): -340.456348
Internal energy at 298.15 K (Hartree): -340.450383
Enthalpy at 298.15 K (Hartree): -340.449439
Free energy at 298.15 K (Hartree): -340.486542
Heat capacity at 298.15 K (cal/mol K): 22.197
Atomization energy at 0 K (kcal/mol): -1384.850867118
Atomization energy at 298.15 K (kcal/mol): -1391.774173915
Atomization enthalpy at 298.15 K (kcal/mol): -1398.292737407
Atomization free energy at 298.15 K (kcal/mol): -1303.422789242