Molecule SMILES: OC1=CNC(=[NH2+])C([O-])=C1
Rotational constants A, B, C (GHz): 3.26463, 1.36295, 0.96221
Dipole moment mu (Debye): 7.1993
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1136.6009
Zero-point vibrational energy (Hartree): 0.113862
Internal energy at 0 K (Hartree): -453.988843
Internal energy at 298.15 K (Hartree): -453.980923
Enthalpy at 298.15 K (Hartree): -453.979979
Free energy at 298.15 K (Hartree): -454.020759
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1541.453895685
Atomization energy at 298.15 K (kcal/mol): -1549.8154531101
Atomization enthalpy at 298.15 K (kcal/mol): -1558.112377108
Atomization free energy at 298.15 K (kcal/mol): -1438.096260786