Molecule SMILES: CC(O)C(=O)OCCO
Rotational constants A, B, C (GHz): 3.27104, 0.79889, 0.71239
Dipole moment mu (Debye): 1.9794
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1613.5071
Zero-point vibrational energy (Hartree): 0.156465
Internal energy at 0 K (Hartree): -497.328767
Internal energy at 298.15 K (Hartree): -497.318295
Enthalpy at 298.15 K (Hartree): -497.317351
Free energy at 298.15 K (Hartree): -497.365667
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -1778.2732822491
Atomization energy at 298.15 K (kcal/mol): -1788.587647682
Atomization enthalpy at 298.15 K (kcal/mol): -1799.2565557
Atomization free energy at 298.15 K (kcal/mol): -1651.405395156