Molecule SMILES: CCOCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.5235, 0.81298, 0.77615
Dipole moment mu (Debye): 2.1192
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1627.3305
Zero-point vibrational energy (Hartree): 0.20418
Internal energy at 0 K (Hartree): -425.414752
Internal energy at 298.15 K (Hartree): -425.404561
Enthalpy at 298.15 K (Hartree): -425.403617
Free energy at 298.15 K (Hartree): -425.450465
Heat capacity at 298.15 K (cal/mol K): 37.683
Atomization energy at 0 K (kcal/mol): -2104.8961093121
Atomization energy at 298.15 K (kcal/mol): -2118.9422707681
Atomization enthalpy at 298.15 K (kcal/mol): -2131.983162806
Atomization free energy at 298.15 K (kcal/mol): -1951.0534928361