Molecule SMILES: NC1=CC(=[NH2+])C([O-])=CO1
Rotational constants A, B, C (GHz): 3.39273, 1.36676, 0.97502
Dipole moment mu (Debye): 6.6651
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.1655
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1130.293
Zero-point vibrational energy (Hartree): 0.113509
Internal energy at 0 K (Hartree): -453.980211
Internal energy at 298.15 K (Hartree): -453.972244
Enthalpy at 298.15 K (Hartree): -453.971299
Free energy at 298.15 K (Hartree): -454.012188
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1536.037237997
Atomization energy at 298.15 K (kcal/mol): -1544.369302499
Atomization enthalpy at 298.15 K (kcal/mol): -1552.665598988
Atomization free energy at 298.15 K (kcal/mol): -1432.717881147