Molecule SMILES: CC(C)OC(C)C(C)O
Rotational constants A, B, C (GHz): 2.54885, 0.91838, 0.78863
Dipole moment mu (Debye): 1.9647
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1610.0103
Zero-point vibrational energy (Hartree): 0.224446
Internal energy at 0 K (Hartree): -426.6344
Internal energy at 298.15 K (Hartree): -426.622416
Enthalpy at 298.15 K (Hartree): -426.621472
Free energy at 298.15 K (Hartree): -426.67196
Heat capacity at 298.15 K (cal/mol K): 43.531
Atomization energy at 0 K (kcal/mol): -2242.3845862301
Atomization energy at 298.15 K (kcal/mol): -2257.082729537
Atomization enthalpy at 298.15 K (kcal/mol): -2271.309613585
Atomization free energy at 298.15 K (kcal/mol): -2076.330017105