Molecule SMILES: CCOCC([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.85798, 0.70714, 0.64194
Dipole moment mu (Debye): 4.8446
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1765.2492
Zero-point vibrational energy (Hartree): 0.169979
Internal energy at 0 K (Hartree): -477.450505
Internal energy at 298.15 K (Hartree): -477.440222
Enthalpy at 298.15 K (Hartree): -477.439278
Free energy at 298.15 K (Hartree): -477.487006
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1842.3940343961
Atomization energy at 298.15 K (kcal/mol): -1853.7155517741
Atomization enthalpy at 298.15 K (kcal/mol): -1864.977455797
Atomization free energy at 298.15 K (kcal/mol): -1708.538207079