Molecule SMILES: CC(C)OCCOC
Rotational constants A, B, C (GHz): 6.10256, 0.71006, 0.66276
Dipole moment mu (Debye): 0.2039
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1768.2593
Zero-point vibrational energy (Hartree): 0.196983
Internal energy at 0 K (Hartree): -387.327737
Internal energy at 298.15 K (Hartree): -387.317059
Enthalpy at 298.15 K (Hartree): -387.316115
Free energy at 298.15 K (Hartree): -387.364484
Heat capacity at 298.15 K (cal/mol K): 36.522
Atomization energy at 0 K (kcal/mol): -1954.1414646251
Atomization energy at 298.15 K (kcal/mol): -1966.992848945
Atomization enthalpy at 298.15 K (kcal/mol): -1979.441372487
Atomization free energy at 298.15 K (kcal/mol): -1810.07481086