Molecule SMILES: CC(=O)C12OC1C1OC21
Rotational constants A, B, C (GHz): 3.64883, 1.3594, 1.13243
Dipole moment mu (Debye): 2.6052
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1056.0408
Zero-point vibrational energy (Hartree): 0.10917
Internal energy at 0 K (Hartree): -457.681361
Internal energy at 298.15 K (Hartree): -457.673427
Enthalpy at 298.15 K (Hartree): -457.672483
Free energy at 298.15 K (Hartree): -457.714315
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1509.3812831861
Atomization energy at 298.15 K (kcal/mol): -1517.734682994
Atomization enthalpy at 298.15 K (kcal/mol): -1526.0316069921
Atomization free energy at 298.15 K (kcal/mol): -1407.035192795