Molecule SMILES: OCC1OCOC11CC1
Rotational constants A, B, C (GHz): 2.59895, 1.40826, 1.06503
Dipole moment mu (Debye): 1.9434
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1162.7762
Zero-point vibrational energy (Hartree): 0.159319
Internal energy at 0 K (Hartree): -460.138511
Internal energy at 298.15 K (Hartree): -460.130009
Enthalpy at 298.15 K (Hartree): -460.129065
Free energy at 298.15 K (Hartree): -460.172021
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1795.5617827081
Atomization energy at 298.15 K (kcal/mol): -1807.11296838
Atomization enthalpy at 298.15 K (kcal/mol): -1817.7818763981
Atomization free energy at 298.15 K (kcal/mol): -1666.822663777