Molecule SMILES: CCOC(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 1.83048, 1.37122, 0.85291
Dipole moment mu (Debye): 12.9359
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1378.4628
Zero-point vibrational energy (Hartree): 0.169294
Internal energy at 0 K (Hartree): -477.383156
Internal energy at 298.15 K (Hartree): -477.372888
Enthalpy at 298.15 K (Hartree): -477.371944
Free energy at 298.15 K (Hartree): -477.419532
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -1800.1319307551
Atomization energy at 298.15 K (kcal/mol): -1811.462860768
Atomization enthalpy at 298.15 K (kcal/mol): -1822.724764791
Atomization free energy at 298.15 K (kcal/mol): -1666.1976648131