Molecule SMILES: [NH3+]C(CO)(CO)C([O-])=O
Rotational constants A, B, C (GHz): 1.97582, 1.45149, 1.18504
Dipole moment mu (Debye): 2.7057
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1131.0643
Zero-point vibrational energy (Hartree): 0.146473
Internal energy at 0 K (Hartree): -513.381729
Internal energy at 298.15 K (Hartree): -513.371733
Enthalpy at 298.15 K (Hartree): -513.370789
Free energy at 298.15 K (Hartree): -513.41743
Heat capacity at 298.15 K (cal/mol K): 35.876
Atomization energy at 0 K (kcal/mol): -1662.903242563
Atomization energy at 298.15 K (kcal/mol): -1672.627122027
Atomization enthalpy at 298.15 K (kcal/mol): -1682.7030340401
Atomization free energy at 298.15 K (kcal/mol): -1541.660346146