Molecule SMILES: [NH3+]CCC1=C([O-])NN=N1
Rotational constants A, B, C (GHz): 3.15227, 1.30858, 0.96083
Dipole moment mu (Debye): 5.9469
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1183.3875
Zero-point vibrational energy (Hartree): 0.138913
Internal energy at 0 K (Hartree): -451.329453
Internal energy at 298.15 K (Hartree): -451.321568
Enthalpy at 298.15 K (Hartree): -451.320624
Free energy at 298.15 K (Hartree): -451.362129
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1593.9720064221
Atomization energy at 298.15 K (kcal/mol): -1604.1320046411
Atomization enthalpy at 298.15 K (kcal/mol): -1613.6149206491
Atomization free energy at 298.15 K (kcal/mol): -1477.3601264251