Molecule SMILES: O=C1OCCC2COC12
Rotational constants A, B, C (GHz): 2.35909, 1.93909, 1.17367
Dipole moment mu (Debye): 5.6884
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1023.3345
Zero-point vibrational energy (Hartree): 0.137768
Internal energy at 0 K (Hartree): -458.97589
Internal energy at 298.15 K (Hartree): -458.968441
Enthalpy at 298.15 K (Hartree): -458.967497
Free energy at 298.15 K (Hartree): -459.008847
Heat capacity at 298.15 K (cal/mol K): 27.812
Atomization energy at 0 K (kcal/mol): -1693.8582615331
Atomization energy at 298.15 K (kcal/mol): -1704.293108694
Atomization enthalpy at 298.15 K (kcal/mol): -1713.776024702
Atomization free energy at 298.15 K (kcal/mol): -1578.143091897