Molecule SMILES: [NH3+]C1C(O)C1(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.80017, 1.24504, 1.16645
Dipole moment mu (Debye): 11.1229
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1098.5894
Zero-point vibrational energy (Hartree): 0.122607
Internal energy at 0 K (Hartree): -512.122082
Internal energy at 298.15 K (Hartree): -512.113479
Enthalpy at 298.15 K (Hartree): -512.112534
Free energy at 298.15 K (Hartree): -512.15557
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1500.3150331541
Atomization energy at 298.15 K (kcal/mol): -1509.1359271671
Atomization enthalpy at 298.15 K (kcal/mol): -1518.0252196611
Atomization free energy at 298.15 K (kcal/mol): -1391.0544210921