Molecule SMILES: CC(COC)COC
Rotational constants A, B, C (GHz): 5.76194, 0.77941, 0.71884
Dipole moment mu (Debye): 1.9285
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1634.3674
Zero-point vibrational energy (Hartree): 0.19727
Internal energy at 0 K (Hartree): -387.321767
Internal energy at 298.15 K (Hartree): -387.311118
Enthalpy at 298.15 K (Hartree): -387.310174
Free energy at 298.15 K (Hartree): -387.357991
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -1950.3952358951
Atomization energy at 298.15 K (kcal/mol): -1963.264817976
Atomization enthalpy at 298.15 K (kcal/mol): -1975.713341518
Atomization free energy at 298.15 K (kcal/mol): -1806.000394923