Molecule SMILES: c1c(c(on1)NC=N)N
Rotational constants A, B, C (GHz): 3.07377, 1.31672, 0.92638
Dipole moment mu (Debye): 5.4882
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1192.4637
Zero-point vibrational energy (Hartree): 0.114213
Internal energy at 0 K (Hartree): -450.106495
Internal energy at 298.15 K (Hartree): -450.098239
Enthalpy at 298.15 K (Hartree): -450.097295
Free energy at 298.15 K (Hartree): -450.140013
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1454.406474714
Atomization energy at 298.15 K (kcal/mol): -1462.556561606
Atomization enthalpy at 298.15 K (kcal/mol): -1470.853485604
Atomization free energy at 298.15 K (kcal/mol): -1351.693919067