Molecule SMILES: NC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.21253, 1.91994, 1.31938
Dipole moment mu (Debye): 3.3958
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 837.1311
Zero-point vibrational energy (Hartree): 0.085871
Internal energy at 0 K (Hartree): -410.855464
Internal energy at 298.15 K (Hartree): -410.848931
Enthalpy at 298.15 K (Hartree): -410.847987
Free energy at 298.15 K (Hartree): -410.886002
Heat capacity at 298.15 K (cal/mol K): 24.728
Atomization energy at 0 K (kcal/mol): -1201.072933797
Atomization energy at 298.15 K (kcal/mol): -1207.637932955
Atomization enthalpy at 298.15 K (kcal/mol): -1214.156496447
Atomization free energy at 298.15 K (kcal/mol): -1118.988481507