Molecule SMILES: CCOCC(C)(C)O
Rotational constants A, B, C (GHz): 4.09996, 0.98436, 0.96461
Dipole moment mu (Debye): 2.1838
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1366.5572
Zero-point vibrational energy (Hartree): 0.19685
Internal energy at 0 K (Hartree): -387.347303
Internal energy at 298.15 K (Hartree): -387.336872
Enthalpy at 298.15 K (Hartree): -387.335927
Free energy at 298.15 K (Hartree): -387.382548
Heat capacity at 298.15 K (cal/mol K): 37.738
Atomization energy at 0 K (kcal/mol): -1966.4193057191
Atomization energy at 298.15 K (kcal/mol): -1979.4256847621
Atomization enthalpy at 298.15 K (kcal/mol): -1991.873580795
Atomization free energy at 298.15 K (kcal/mol): -1821.410133436