Molecule SMILES: C1OCC2OC3C1C3O2
Rotational constants A, B, C (GHz): 2.59974, 2.16928, 1.70453
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 852.0556
Zero-point vibrational energy (Hartree): 0.138814
Internal energy at 0 K (Hartree): -458.935063
Internal energy at 298.15 K (Hartree): -458.928681
Enthalpy at 298.15 K (Hartree): -458.927736
Free energy at 298.15 K (Hartree): -458.965656
Heat capacity at 298.15 K (cal/mol K): 26.13
Atomization energy at 0 K (kcal/mol): -1668.2389515901
Atomization energy at 298.15 K (kcal/mol): -1679.343350854
Atomization enthalpy at 298.15 K (kcal/mol): -1688.825639353
Atomization free energy at 298.15 K (kcal/mol): -1551.040350678