Molecule SMILES: CC(C)(CCOC)OC
Rotational constants A, B, C (GHz): 2.84856, 0.76559, 0.71307
Dipole moment mu (Debye): 1.5884
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1777.853
Zero-point vibrational energy (Hartree): 0.224721
Internal energy at 0 K (Hartree): -426.612109
Internal energy at 298.15 K (Hartree): -426.60008
Enthalpy at 298.15 K (Hartree): -426.599136
Free energy at 298.15 K (Hartree): -426.650034
Heat capacity at 298.15 K (cal/mol K): 42.497
Atomization energy at 0 K (kcal/mol): -2228.396783111
Atomization energy at 298.15 K (kcal/mol): -2243.066688513
Atomization enthalpy at 298.15 K (kcal/mol): -2257.293572561
Atomization free energy at 298.15 K (kcal/mol): -2062.5712547711