Molecule SMILES: CN1C=C([O-])C(C[NH3+])=N1
Rotational constants A, B, C (GHz): 3.37964, 1.18634, 0.90954
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1280.2945
Zero-point vibrational energy (Hartree): 0.149724
Internal energy at 0 K (Hartree): -435.280402
Internal energy at 298.15 K (Hartree): -435.271568
Enthalpy at 298.15 K (Hartree): -435.270624
Free energy at 298.15 K (Hartree): -435.314258
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1711.796233807
Atomization energy at 298.15 K (kcal/mol): -1722.249906238
Atomization enthalpy at 298.15 K (kcal/mol): -1732.325818251
Atomization free energy at 298.15 K (kcal/mol): -1589.547440463