Molecule SMILES: N=C1C=NC(=O)NN=N1
Rotational constants A, B, C (GHz): 3.13901, 1.55765, 1.16325
Dipole moment mu (Debye): 1.688
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.1013
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 977.972
Zero-point vibrational energy (Hartree): 0.078226
Internal energy at 0 K (Hartree): -464.947554
Internal energy at 298.15 K (Hartree): -464.940391
Enthalpy at 298.15 K (Hartree): -464.939447
Free energy at 298.15 K (Hartree): -464.979984
Heat capacity at 298.15 K (cal/mol K): 25.861
Atomization energy at 0 K (kcal/mol): -1206.408015315
Atomization energy at 298.15 K (kcal/mol): -1212.577683803
Atomization enthalpy at 298.15 K (kcal/mol): -1219.095619786
Atomization free energy at 298.15 K (kcal/mol): -1122.761065615