Molecule SMILES: [NH3+]C(CO)C(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.19788, 0.96436, 0.84915
Dipole moment mu (Debye): 5.4441
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1357.6553
Zero-point vibrational energy (Hartree): 0.14703
Internal energy at 0 K (Hartree): -513.380745
Internal energy at 298.15 K (Hartree): -513.371005
Enthalpy at 298.15 K (Hartree): -513.370061
Free energy at 298.15 K (Hartree): -513.415888
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1662.2857737071
Atomization energy at 298.15 K (kcal/mol): -1672.170295475
Atomization enthalpy at 298.15 K (kcal/mol): -1682.2462074881
Atomization free energy at 298.15 K (kcal/mol): -1540.6927272681