Molecule SMILES: [NH3+]C1CN2N=CC([O-])=C12
Rotational constants A, B, C (GHz): 2.71249, 1.56046, 1.04323
Dipole moment mu (Debye): 4.1324
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1105.0112
Zero-point vibrational energy (Hartree): 0.12655
Internal energy at 0 K (Hartree): -434.029095
Internal energy at 298.15 K (Hartree): -434.021178
Enthalpy at 298.15 K (Hartree): -434.020233
Free energy at 298.15 K (Hartree): -434.061765
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1554.441449458
Atomization energy at 298.15 K (kcal/mol): -1563.6934421541
Atomization enthalpy at 298.15 K (kcal/mol): -1572.5827346481
Atomization free energy at 298.15 K (kcal/mol): -1444.8193922121