Molecule SMILES: COC(C(C)[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 1.99905, 1.38322, 1.04071
Dipole moment mu (Debye): 5.2617
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1253.1184
Zero-point vibrational energy (Hartree): 0.169751
Internal energy at 0 K (Hartree): -477.44879
Internal energy at 298.15 K (Hartree): -477.438625
Enthalpy at 298.15 K (Hartree): -477.437681
Free energy at 298.15 K (Hartree): -477.484162
Heat capacity at 298.15 K (cal/mol K): 36.427
Atomization energy at 0 K (kcal/mol): -1841.3178564611
Atomization energy at 298.15 K (kcal/mol): -1852.7134199011
Atomization enthalpy at 298.15 K (kcal/mol): -1863.975323924
Atomization free energy at 298.15 K (kcal/mol): -1706.753571483