Molecule SMILES: [NH3+]C(C1CO1)C([O-])=O
Rotational constants A, B, C (GHz): 3.81975, 1.48629, 1.22378
Dipole moment mu (Debye): 5.3525
Isotropic polarizability alpha (Bohr^3): 56.89
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 969.3476
Zero-point vibrational energy (Hartree): 0.119203
Internal energy at 0 K (Hartree): -436.941748
Internal energy at 298.15 K (Hartree): -436.934106
Enthalpy at 298.15 K (Hartree): -436.933162
Free energy at 298.15 K (Hartree): -436.974185
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1427.6777288591
Atomization energy at 298.15 K (kcal/mol): -1436.213106277
Atomization enthalpy at 298.15 K (kcal/mol): -1444.5106577841
Atomization free energy at 298.15 K (kcal/mol): -1327.140746915