Molecule SMILES: [NH3+]CC1=C([O-])NC(=O)O1
Rotational constants A, B, C (GHz): 2.00417, 1.2097, 0.75737
Dipole moment mu (Debye): 1.2176
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1432.7796
Zero-point vibrational energy (Hartree): 0.109334
Internal energy at 0 K (Hartree): -491.155079
Internal energy at 298.15 K (Hartree): -491.144696
Enthalpy at 298.15 K (Hartree): -491.143752
Free energy at 298.15 K (Hartree): -491.192031
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1509.0926290461
Atomization energy at 298.15 K (kcal/mol): -1515.908004295
Atomization enthalpy at 298.15 K (kcal/mol): -1524.2049282931
Atomization free energy at 298.15 K (kcal/mol): -1408.6391057991