Molecule SMILES: [NH3+]CC(O)C1=N[N-]N=N1
Rotational constants A, B, C (GHz): 3.29219, 1.24197, 1.03136
Dipole moment mu (Debye): 6.0239
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1142.3444
Zero-point vibrational energy (Hartree): 0.126673
Internal energy at 0 K (Hartree): -467.360358
Internal energy at 298.15 K (Hartree): -467.352249
Enthalpy at 298.15 K (Hartree): -467.351305
Free energy at 298.15 K (Hartree): -467.393386
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1464.7610007231
Atomization energy at 298.15 K (kcal/mol): -1473.891256673
Atomization enthalpy at 298.15 K (kcal/mol): -1482.7811766761
Atomization free energy at 298.15 K (kcal/mol): -1354.7473778611