Molecule SMILES: CCOC1(C)COC1C
Rotational constants A, B, C (GHz): 2.40175, 1.12746, 0.9893
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1377.6443
Zero-point vibrational energy (Hartree): 0.202727
Internal energy at 0 K (Hartree): -425.411444
Internal energy at 298.15 K (Hartree): -425.400805
Enthalpy at 298.15 K (Hartree): -425.399861
Free energy at 298.15 K (Hartree): -425.447658
Heat capacity at 298.15 K (cal/mol K): 38.511
Atomization energy at 0 K (kcal/mol): -2102.8203095401
Atomization energy at 298.15 K (kcal/mol): -2116.585346964
Atomization enthalpy at 298.15 K (kcal/mol): -2129.626239002
Atomization free energy at 298.15 K (kcal/mol): -1949.292075073