Molecule SMILES: [NH3+]C1COC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.69121, 1.11795, 1.09618
Dipole moment mu (Debye): 16.4317
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.1602
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1347
Electronic spatial extent r2 (Bohr^2): 1155.8707
Zero-point vibrational energy (Hartree): 0.14939
Internal energy at 0 K (Hartree): -476.174324
Internal energy at 298.15 K (Hartree): -476.166213
Enthalpy at 298.15 K (Hartree): -476.165268
Free energy at 298.15 K (Hartree): -476.207561
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1669.4305911811
Atomization energy at 298.15 K (kcal/mol): -1680.3379526191
Atomization enthalpy at 298.15 K (kcal/mol): -1690.413237123
Atomization free energy at 298.15 K (kcal/mol): -1546.8975362601