Molecule SMILES: C(CO)C(=O)OCCO
Rotational constants A, B, C (GHz): 4.20733, 0.61543, 0.55531
Dipole moment mu (Debye): 1.3526
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1952.8418
Zero-point vibrational energy (Hartree): 0.156572
Internal energy at 0 K (Hartree): -497.322
Internal energy at 298.15 K (Hartree): -497.311304
Enthalpy at 298.15 K (Hartree): -497.310359
Free energy at 298.15 K (Hartree): -497.35984
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1774.0269288461
Atomization energy at 298.15 K (kcal/mol): -1784.200732263
Atomization enthalpy at 298.15 K (kcal/mol): -1794.869012772
Atomization free energy at 298.15 K (kcal/mol): -1647.748900213