Molecule SMILES: CCOCC1CC1CO
Rotational constants A, B, C (GHz): 4.79527, 0.57048, 0.54342
Dipole moment mu (Debye): 2.1223
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 2105.632
Zero-point vibrational energy (Hartree): 0.203612
Internal energy at 0 K (Hartree): -425.396884
Internal energy at 298.15 K (Hartree): -425.385921
Enthalpy at 298.15 K (Hartree): -425.384977
Free energy at 298.15 K (Hartree): -425.434272
Heat capacity at 298.15 K (cal/mol K): 38.49
Atomization energy at 0 K (kcal/mol): -2093.6837785001
Atomization energy at 298.15 K (kcal/mol): -2107.2455030081
Atomization enthalpy at 298.15 K (kcal/mol): -2120.286395046
Atomization free energy at 298.15 K (kcal/mol): -1940.892239599