Molecule SMILES: c1c([nH]c(c1N)N)C#N
Rotational constants A, B, C (GHz): 3.82234, 1.08147, 0.84795
Dipole moment mu (Debye): 5.2977
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1275.1782
Zero-point vibrational energy (Hartree): 0.115164
Internal energy at 0 K (Hartree): -413.034779
Internal energy at 298.15 K (Hartree): -413.026239
Enthalpy at 298.15 K (Hartree): -413.025295
Free energy at 298.15 K (Hartree): -413.067721
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1546.079892033
Atomization energy at 298.15 K (kcal/mol): -1554.052393878
Atomization enthalpy at 298.15 K (kcal/mol): -1562.349317876
Atomization free energy at 298.15 K (kcal/mol): -1443.261914874