Molecule SMILES: Cn1ccnc1C#N
Rotational constants A, B, C (GHz): 3.7136, 2.0428, 1.32896
Dipole moment mu (Debye): 5.6944
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 855.0565
Zero-point vibrational energy (Hartree): 0.097593
Internal energy at 0 K (Hartree): -357.694293
Internal energy at 298.15 K (Hartree): -357.687241
Enthalpy at 298.15 K (Hartree): -357.686297
Free energy at 298.15 K (Hartree): -357.726193
Heat capacity at 298.15 K (cal/mol K): 24.662
Atomization energy at 0 K (kcal/mol): -1385.216704865
Atomization energy at 298.15 K (kcal/mol): -1392.345834614
Atomization enthalpy at 298.15 K (kcal/mol): -1399.457394111
Atomization free energy at 298.15 K (kcal/mol): -1297.865569538