Molecule SMILES: N=C1NC2=C(O1)N=NN2
Rotational constants A, B, C (GHz): 5.45662, 1.37388, 1.09801
Dipole moment mu (Debye): 4.4579
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 981.6592
Zero-point vibrational energy (Hartree): 0.080241
Internal energy at 0 K (Hartree): -464.964597
Internal energy at 298.15 K (Hartree): -464.958011
Enthalpy at 298.15 K (Hartree): -464.957067
Free energy at 298.15 K (Hartree): -464.995601
Heat capacity at 298.15 K (cal/mol K): 24.99
Atomization energy at 0 K (kcal/mol): -1217.102651202
Atomization energy at 298.15 K (kcal/mol): -1223.634392383
Atomization enthalpy at 298.15 K (kcal/mol): -1230.152328366
Atomization free energy at 298.15 K (kcal/mol): -1132.560873668