Molecule SMILES: C1CC2OCOCC2O1
Rotational constants A, B, C (GHz): 3.26693, 1.47899, 1.0861
Dipole moment mu (Debye): 1.3235
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1099.183
Zero-point vibrational energy (Hartree): 0.162662
Internal energy at 0 K (Hartree): -460.157821
Internal energy at 298.15 K (Hartree): -460.150587
Enthalpy at 298.15 K (Hartree): -460.149643
Free energy at 298.15 K (Hartree): -460.189619
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1807.6789814981
Atomization energy at 298.15 K (kcal/mol): -1820.025848582
Atomization enthalpy at 298.15 K (kcal/mol): -1830.6947566
Atomization free energy at 298.15 K (kcal/mol): -1677.8655671591