Molecule SMILES: O=CC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.06094, 1.18191, 0.91547
Dipole moment mu (Debye): 1.926
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.114
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1141.3297
Zero-point vibrational energy (Hartree): 0.077897
Internal energy at 0 K (Hartree): -468.809266
Internal energy at 298.15 K (Hartree): -468.802132
Enthalpy at 298.15 K (Hartree): -468.801188
Free energy at 298.15 K (Hartree): -468.841427
Heat capacity at 298.15 K (cal/mol K): 25.569
Atomization energy at 0 K (kcal/mol): -1280.5061605621
Atomization energy at 298.15 K (kcal/mol): -1286.69465432
Atomization enthalpy at 298.15 K (kcal/mol): -1293.212590303
Atomization free energy at 298.15 K (kcal/mol): -1197.050601107