Molecule SMILES: COC(C)(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 1.79682, 1.58323, 1.29583
Dipole moment mu (Debye): 4.973
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1140.8602
Zero-point vibrational energy (Hartree): 0.169354
Internal energy at 0 K (Hartree): -477.448946
Internal energy at 298.15 K (Hartree): -477.438773
Enthalpy at 298.15 K (Hartree): -477.437829
Free energy at 298.15 K (Hartree): -477.48403
Heat capacity at 298.15 K (cal/mol K): 36.963
Atomization energy at 0 K (kcal/mol): -1841.4157478651
Atomization energy at 298.15 K (kcal/mol): -1852.8062912331
Atomization enthalpy at 298.15 K (kcal/mol): -1864.068195256
Atomization free energy at 298.15 K (kcal/mol): -1706.670740295