Molecule SMILES: N=C1NN=NC(=O)N1
Rotational constants A, B, C (GHz): 4.06028, 2.07496, 1.3732
Dipole moment mu (Debye): 4.46
Isotropic polarizability alpha (Bohr^3): 57.09
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 796.464
Zero-point vibrational energy (Hartree): 0.0741
Internal energy at 0 K (Hartree): -426.898652
Internal energy at 298.15 K (Hartree): -426.892342
Enthalpy at 298.15 K (Hartree): -426.891398
Free energy at 298.15 K (Hartree): -426.929466
Heat capacity at 298.15 K (cal/mol K): 23.115
Atomization energy at 0 K (kcal/mol): -1079.569621145
Atomization energy at 298.15 K (kcal/mol): -1085.385374557
Atomization enthalpy at 298.15 K (kcal/mol): -1091.310942044
Atomization free energy at 298.15 K (kcal/mol): -1004.035735306