Molecule SMILES: [NH3+]C1C(O)C1C([O-])=O
Rotational constants A, B, C (GHz): 3.14629, 1.70475, 1.56716
Dipole moment mu (Debye): 5.4403
Isotropic polarizability alpha (Bohr^3): 57.74
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 868.1578
Zero-point vibrational energy (Hartree): 0.119039
Internal energy at 0 K (Hartree): -436.946682
Internal energy at 298.15 K (Hartree): -436.938829
Enthalpy at 298.15 K (Hartree): -436.937885
Free energy at 298.15 K (Hartree): -436.978982
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1430.7738582651
Atomization energy at 298.15 K (kcal/mol): -1439.176831284
Atomization enthalpy at 298.15 K (kcal/mol): -1447.474382791
Atomization free energy at 298.15 K (kcal/mol): -1330.150907588