Molecule SMILES: CCOCC(=O)CO
Rotational constants A, B, C (GHz): 7.51963, 0.76802, 0.71135
Dipole moment mu (Debye): 4.6302
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1577.7295
Zero-point vibrational energy (Hartree): 0.149586
Internal energy at 0 K (Hartree): -422.067589
Internal energy at 298.15 K (Hartree): -422.057558
Enthalpy at 298.15 K (Hartree): -422.056614
Free energy at 298.15 K (Hartree): -422.103796
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1654.9056403581
Atomization energy at 298.15 K (kcal/mol): -1664.608184516
Atomization enthalpy at 298.15 K (kcal/mol): -1674.6847240381
Atomization free energy at 298.15 K (kcal/mol): -1536.9860316051