Molecule SMILES: CN=C1OC(=O)NN=N1
Rotational constants A, B, C (GHz): 3.95186, 1.25049, 0.95909
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1142.9228
Zero-point vibrational energy (Hartree): 0.088738
Internal energy at 0 K (Hartree): -486.05519
Internal energy at 298.15 K (Hartree): -486.047296
Enthalpy at 298.15 K (Hartree): -486.046352
Free energy at 298.15 K (Hartree): -486.088734
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1285.87889262
Atomization energy at 298.15 K (kcal/mol): -1292.4784047731
Atomization enthalpy at 298.15 K (kcal/mol): -1299.589336761
Atomization free energy at 298.15 K (kcal/mol): -1196.297590307