Molecule SMILES: CC(C=O)N1N=NN=N1
Rotational constants A, B, C (GHz): 4.05869, 1.07315, 1.00974
Dipole moment mu (Debye): 3.0944
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1157.3127
Zero-point vibrational energy (Hartree): 0.099517
Internal energy at 0 K (Hartree): -466.137706
Internal energy at 298.15 K (Hartree): -466.129564
Enthalpy at 298.15 K (Hartree): -466.12862
Free energy at 298.15 K (Hartree): -466.171895
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1325.387486769
Atomization energy at 298.15 K (kcal/mol): -1332.719929434
Atomization enthalpy at 298.15 K (kcal/mol): -1340.423857427
Atomization free energy at 298.15 K (kcal/mol): -1229.473363628