Molecule SMILES: OCC1OC1C1CCO1
Rotational constants A, B, C (GHz): 3.30444, 1.05197, 0.93112
Dipole moment mu (Debye): 2.8834
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1306.592
Zero-point vibrational energy (Hartree): 0.15858
Internal energy at 0 K (Hartree): -460.109413
Internal energy at 298.15 K (Hartree): -460.100352
Enthalpy at 298.15 K (Hartree): -460.099408
Free energy at 298.15 K (Hartree): -460.144474
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1777.3025258261
Atomization energy at 298.15 K (kcal/mol): -1788.502933967
Atomization enthalpy at 298.15 K (kcal/mol): -1799.171841985
Atomization free energy at 298.15 K (kcal/mol): -1649.536673354