Molecule SMILES: CC1(CCO)OCC1O
Rotational constants A, B, C (GHz): 3.05913, 0.91161, 0.8675
Dipole moment mu (Debye): 1.1295
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1439.2106
Zero-point vibrational energy (Hartree): 0.179718
Internal energy at 0 K (Hartree): -461.336079
Internal energy at 298.15 K (Hartree): -461.32553
Enthalpy at 298.15 K (Hartree): -461.324586
Free energy at 298.15 K (Hartree): -461.372094
Heat capacity at 298.15 K (cal/mol K): 37.757
Atomization energy at 0 K (kcal/mol): -1919.1948609061
Atomization energy at 298.15 K (kcal/mol): -1931.2386411431
Atomization enthalpy at 298.15 K (kcal/mol): -1943.0935411711
Atomization free energy at 298.15 K (kcal/mol): -1778.656690248