Molecule SMILES: CCCOC1CCOC1
Rotational constants A, B, C (GHz): 4.20053, 0.70948, 0.68095
Dipole moment mu (Debye): 1.7832
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1782.3789
Zero-point vibrational energy (Hartree): 0.205436
Internal energy at 0 K (Hartree): -425.427739
Internal energy at 298.15 K (Hartree): -425.417686
Enthalpy at 298.15 K (Hartree): -425.416742
Free energy at 298.15 K (Hartree): -425.464483
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -2113.045568695
Atomization energy at 298.15 K (kcal/mol): -2127.178326393
Atomization enthalpy at 298.15 K (kcal/mol): -2140.219218431
Atomization free energy at 298.15 K (kcal/mol): -1959.849913998