Molecule SMILES: C1CCOCOCC1
Rotational constants A, B, C (GHz): 2.59367, 2.2842, 1.40875
Dipole moment mu (Debye): 0.7727
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3451
Electronic spatial extent r2 (Bohr^2): 937.0511
Zero-point vibrational energy (Hartree): 0.179711
Internal energy at 0 K (Hartree): -386.139947
Internal energy at 298.15 K (Hartree): -386.132381
Enthalpy at 298.15 K (Hartree): -386.131436
Free energy at 298.15 K (Hartree): -386.171598
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1836.6441694291
Atomization energy at 298.15 K (kcal/mol): -1849.671256269
Atomization enthalpy at 298.15 K (kcal/mol): -1860.933160292
Atomization free energy at 298.15 K (kcal/mol): -1702.750691572