Molecule SMILES: CCC(COC)COC
Rotational constants A, B, C (GHz): 2.58569, 0.76217, 0.61797
Dipole moment mu (Debye): 2.0654
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1908.0462
Zero-point vibrational energy (Hartree): 0.225908
Internal energy at 0 K (Hartree): -426.607755
Internal energy at 298.15 K (Hartree): -426.595805
Enthalpy at 298.15 K (Hartree): -426.594861
Free energy at 298.15 K (Hartree): -426.646144
Heat capacity at 298.15 K (cal/mol K): 41.07
Atomization energy at 0 K (kcal/mol): -2225.6646089251
Atomization energy at 298.15 K (kcal/mol): -2240.384087538
Atomization enthalpy at 298.15 K (kcal/mol): -2254.610971586
Atomization free energy at 298.15 K (kcal/mol): -2060.130244761