Molecule SMILES: NC1=C(C[NH3+])C=C([O-])O1
Rotational constants A, B, C (GHz): 3.60952, 0.75554, 0.62744
Dipole moment mu (Debye): 7.6132
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1721.4313
Zero-point vibrational energy (Hartree): 0.130704
Internal energy at 0 K (Hartree): -455.183607
Internal energy at 298.15 K (Hartree): -455.171828
Enthalpy at 298.15 K (Hartree): -455.170884
Free energy at 298.15 K (Hartree): -455.223069
Heat capacity at 298.15 K (cal/mol K): 39.789
Atomization energy at 0 K (kcal/mol): -1663.327438647
Atomization energy at 298.15 K (kcal/mol): -1671.0445443291
Atomization enthalpy at 298.15 K (kcal/mol): -1680.527460337
Atomization free energy at 298.15 K (kcal/mol): -1551.33402489