Molecule SMILES: [NH3+]C1C(CO)C1C([O-])=O
Rotational constants A, B, C (GHz): 1.75299, 1.67022, 1.13211
Dipole moment mu (Debye): 6.4316
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1143.0187
Zero-point vibrational energy (Hartree): 0.148507
Internal energy at 0 K (Hartree): -476.233154
Internal energy at 298.15 K (Hartree): -476.224199
Enthalpy at 298.15 K (Hartree): -476.223255
Free energy at 298.15 K (Hartree): -476.267275
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1706.3469456511
Atomization energy at 298.15 K (kcal/mol): -1716.7246894931
Atomization enthalpy at 298.15 K (kcal/mol): -1726.8006015061
Atomization free energy at 298.15 K (kcal/mol): -1584.368608686