Molecule SMILES: [NH3+]C(C1COC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.39195, 1.33547, 1.12387
Dipole moment mu (Debye): 5.8807
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1145.8365
Zero-point vibrational energy (Hartree): 0.148441
Internal energy at 0 K (Hartree): -476.223443
Internal energy at 298.15 K (Hartree): -476.214626
Enthalpy at 298.15 K (Hartree): -476.213682
Free energy at 298.15 K (Hartree): -476.257886
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1700.2532057521
Atomization energy at 298.15 K (kcal/mol): -1710.7175458361
Atomization enthalpy at 298.15 K (kcal/mol): -1720.7934578491
Atomization free energy at 298.15 K (kcal/mol): -1578.476926685