Molecule SMILES: CCOC1OCCC1C
Rotational constants A, B, C (GHz): 2.38538, 1.17389, 0.92801
Dipole moment mu (Debye): 0.5924
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1402.9039
Zero-point vibrational energy (Hartree): 0.205471
Internal energy at 0 K (Hartree): -425.444809
Internal energy at 298.15 K (Hartree): -425.434784
Enthalpy at 298.15 K (Hartree): -425.43384
Free energy at 298.15 K (Hartree): -425.480413
Heat capacity at 298.15 K (cal/mol K): 36.305
Atomization energy at 0 K (kcal/mol): -2123.7571473251
Atomization energy at 298.15 K (kcal/mol): -2137.907475275
Atomization enthalpy at 298.15 K (kcal/mol): -2150.948367313
Atomization free energy at 298.15 K (kcal/mol): -1969.8461323681