Molecule SMILES: COCCC(C)COC
Rotational constants A, B, C (GHz): 5.14334, 0.51138, 0.48228
Dipole moment mu (Debye): 0.0712
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 2354.3789
Zero-point vibrational energy (Hartree): 0.225889
Internal energy at 0 K (Hartree): -426.609179
Internal energy at 298.15 K (Hartree): -426.597242
Enthalpy at 298.15 K (Hartree): -426.596298
Free energy at 298.15 K (Hartree): -426.647485
Heat capacity at 298.15 K (cal/mol K): 41.05
Atomization energy at 0 K (kcal/mol): -2226.5581817411
Atomization energy at 298.15 K (kcal/mol): -2241.285817971
Atomization enthalpy at 298.15 K (kcal/mol): -2255.512702019
Atomization free energy at 298.15 K (kcal/mol): -2060.97173433