Molecule SMILES: OCC1OC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.88279, 1.39809, 1.04547
Dipole moment mu (Debye): 3.4369
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1097.546
Zero-point vibrational energy (Hartree): 0.112618
Internal energy at 0 K (Hartree): -494.906838
Internal energy at 298.15 K (Hartree): -494.899211
Enthalpy at 298.15 K (Hartree): -494.898267
Free energy at 298.15 K (Hartree): -494.939378
Heat capacity at 298.15 K (cal/mol K): 28.289
Atomization energy at 0 K (kcal/mol): -1514.1942772161
Atomization energy at 298.15 K (kcal/mol): -1522.739694778
Atomization enthalpy at 298.15 K (kcal/mol): -1531.036618776
Atomization free energy at 298.15 K (kcal/mol): -1411.332374427