Molecule SMILES: [NH3+]C1C2OC(C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.82179, 1.1512, 1.05674
Dipole moment mu (Debye): 15.8169
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.1694
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1135.2319
Zero-point vibrational energy (Hartree): 0.123801
Internal energy at 0 K (Hartree): -474.919168
Internal energy at 298.15 K (Hartree): -474.911284
Enthalpy at 298.15 K (Hartree): -474.91034
Free energy at 298.15 K (Hartree): -474.952344
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1509.6605246911
Atomization energy at 298.15 K (kcal/mol): -1518.9332251841
Atomization enthalpy at 298.15 K (kcal/mol): -1527.8231451871
Atomization free energy at 298.15 K (kcal/mol): -1400.460153493