Molecule SMILES: N=C1NCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.35965, 1.69828, 1.13682
Dipole moment mu (Debye): 5.499
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 969.3199
Zero-point vibrational energy (Hartree): 0.091042
Internal energy at 0 K (Hartree): -448.898976
Internal energy at 298.15 K (Hartree): -448.892099
Enthalpy at 298.15 K (Hartree): -448.891155
Free energy at 298.15 K (Hartree): -448.930262
Heat capacity at 298.15 K (cal/mol K): 25.817
Atomization energy at 0 K (kcal/mol): -1324.529054457
Atomization energy at 298.15 K (kcal/mol): -1331.767370772
Atomization enthalpy at 298.15 K (kcal/mol): -1338.87830276
Atomization free energy at 298.15 K (kcal/mol): -1233.786860494