Molecule SMILES: c1c(c(c([nH]1)N)C#N)N
Rotational constants A, B, C (GHz): 2.00268, 1.91786, 0.98302
Dipole moment mu (Debye): 5.6971
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1124.2285
Zero-point vibrational energy (Hartree): 0.114769
Internal energy at 0 K (Hartree): -413.039023
Internal energy at 298.15 K (Hartree): -413.030261
Enthalpy at 298.15 K (Hartree): -413.029317
Free energy at 298.15 K (Hartree): -413.072091
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1548.743040229
Atomization energy at 298.15 K (kcal/mol): -1556.576235076
Atomization enthalpy at 298.15 K (kcal/mol): -1564.873159074
Atomization free energy at 298.15 K (kcal/mol): -1446.004129204