Molecule SMILES: c1c(c(n[nH]1)N)CC#N
Rotational constants A, B, C (GHz): 3.19877, 1.25936, 0.98565
Dipole moment mu (Debye): 4.0158
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1148.6395
Zero-point vibrational energy (Hartree): 0.11511
Internal energy at 0 K (Hartree): -413.024409
Internal energy at 298.15 K (Hartree): -413.016222
Enthalpy at 298.15 K (Hartree): -413.015278
Free energy at 298.15 K (Hartree): -413.057663
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1539.572623703
Atomization energy at 298.15 K (kcal/mol): -1547.766636225
Atomization enthalpy at 298.15 K (kcal/mol): -1556.063560223
Atomization free energy at 298.15 K (kcal/mol): -1436.950429352