Molecule SMILES: CC(COC)(COC)O
Rotational constants A, B, C (GHz): 2.58343, 0.87707, 0.77681
Dipole moment mu (Debye): 1.6718
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1621.9877
Zero-point vibrational energy (Hartree): 0.201772
Internal energy at 0 K (Hartree): -462.542852
Internal energy at 298.15 K (Hartree): -462.531296
Enthalpy at 298.15 K (Hartree): -462.530352
Free energy at 298.15 K (Hartree): -462.579871
Heat capacity at 298.15 K (cal/mol K): 40.767
Atomization energy at 0 K (kcal/mol): -2048.6041594491
Atomization energy at 298.15 K (kcal/mol): -2061.7931436111
Atomization enthalpy at 298.15 K (kcal/mol): -2074.8340356491
Atomization free energy at 298.15 K (kcal/mol): -1895.3250460551