Molecule SMILES: OCC12OC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.31407, 1.9768, 1.24586
Dipole moment mu (Debye): 1.2606
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 990.0323
Zero-point vibrational energy (Hartree): 0.135576
Internal energy at 0 K (Hartree): -458.85821
Internal energy at 298.15 K (Hartree): -458.850617
Enthalpy at 298.15 K (Hartree): -458.849673
Free energy at 298.15 K (Hartree): -458.89018
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1620.0130024131
Atomization energy at 298.15 K (kcal/mol): -1630.357488278
Atomization enthalpy at 298.15 K (kcal/mol): -1639.840404286
Atomization free energy at 298.15 K (kcal/mol): -1503.678481394