Molecule SMILES: COC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.10263, 1.18648, 0.9257
Dipole moment mu (Debye): 2.7441
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1180.9332
Zero-point vibrational energy (Hartree): 0.101673
Internal energy at 0 K (Hartree): -470.007587
Internal energy at 298.15 K (Hartree): -469.999902
Enthalpy at 298.15 K (Hartree): -469.998958
Free energy at 298.15 K (Hartree): -470.040152
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1404.6117530371
Atomization energy at 298.15 K (kcal/mol): -1412.2315948241
Atomization enthalpy at 298.15 K (kcal/mol): -1419.9355228171
Atomization free energy at 298.15 K (kcal/mol): -1308.038745446