Molecule SMILES: [O-]C(=O)C1=CNC(=[NH2+])C1
Rotational constants A, B, C (GHz): 4.29611, 1.02428, 0.83128
Dipole moment mu (Debye): 16.6178
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.1648
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.0944
Electronic spatial extent r2 (Bohr^2): 1286.911
Zero-point vibrational energy (Hartree): 0.112082
Internal energy at 0 K (Hartree): -453.953074
Internal energy at 298.15 K (Hartree): -453.944564
Enthalpy at 298.15 K (Hartree): -453.94362
Free energy at 298.15 K (Hartree): -453.986772
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1519.0085262641
Atomization energy at 298.15 K (kcal/mol): -1526.999853379
Atomization enthalpy at 298.15 K (kcal/mol): -1535.296777377
Atomization free energy at 298.15 K (kcal/mol): -1416.7691124031