Molecule SMILES: [NH3+]CC1=NC=NC=C1[O-]
Rotational constants A, B, C (GHz): 3.14782, 1.45468, 1.02745
Dipole moment mu (Debye): 4.4091
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1109.8177
Zero-point vibrational energy (Hartree): 0.127903
Internal energy at 0 K (Hartree): -434.120371
Internal energy at 298.15 K (Hartree): -434.112954
Enthalpy at 298.15 K (Hartree): -434.11201
Free energy at 298.15 K (Hartree): -434.152352
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1611.717960942
Atomization energy at 298.15 K (kcal/mol): -1621.2837081381
Atomization enthalpy at 298.15 K (kcal/mol): -1630.173628141
Atomization free energy at 298.15 K (kcal/mol): -1501.6635499951