Molecule SMILES: O=C1CC2OCOC12
Rotational constants A, B, C (GHz): 3.80879, 2.09695, 1.66288
Dipole moment mu (Debye): 2.0904
Isotropic polarizability alpha (Bohr^3): 56.72
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 767.6318
Zero-point vibrational energy (Hartree): 0.107488
Internal energy at 0 K (Hartree): -419.671047
Internal energy at 298.15 K (Hartree): -419.664618
Enthalpy at 298.15 K (Hartree): -419.663674
Free energy at 298.15 K (Hartree): -419.702103
Heat capacity at 298.15 K (cal/mol K): 23.914
Atomization energy at 0 K (kcal/mol): -1406.7572063081
Atomization energy at 298.15 K (kcal/mol): -1415.165826908
Atomization enthalpy at 298.15 K (kcal/mol): -1422.87038241
Atomization free energy at 298.15 K (kcal/mol): -1312.34722224