Molecule SMILES: c1c2c(n[nH]1)C(=NC2)N
Rotational constants A, B, C (GHz): 3.3044, 1.66945, 1.11754
Dipole moment mu (Debye): 2.795
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1013.0279
Zero-point vibrational energy (Hartree): 0.11742
Internal energy at 0 K (Hartree): -413.019723
Internal energy at 298.15 K (Hartree): -413.012882
Enthalpy at 298.15 K (Hartree): -413.011938
Free energy at 298.15 K (Hartree): -413.050664
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1536.632116529
Atomization energy at 298.15 K (kcal/mol): -1545.670756165
Atomization enthalpy at 298.15 K (kcal/mol): -1553.967680163
Atomization free energy at 298.15 K (kcal/mol): -1432.558493861