Molecule SMILES: c1c(c(c([nH]1)C#N)N)N
Rotational constants A, B, C (GHz): 3.33962, 1.28374, 0.93058
Dipole moment mu (Debye): 5.1206
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1175.2414
Zero-point vibrational energy (Hartree): 0.114818
Internal energy at 0 K (Hartree): -413.034512
Internal energy at 298.15 K (Hartree): -413.025685
Enthalpy at 298.15 K (Hartree): -413.024741
Free energy at 298.15 K (Hartree): -413.067854
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1545.91234713
Atomization energy at 298.15 K (kcal/mol): -1553.704753892
Atomization enthalpy at 298.15 K (kcal/mol): -1562.00167789
Atomization free energy at 298.15 K (kcal/mol): -1443.345373571