Molecule SMILES: COC(C)COCCO
Rotational constants A, B, C (GHz): 2.16605, 1.18135, 0.86704
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1437.7278
Zero-point vibrational energy (Hartree): 0.203493
Internal energy at 0 K (Hartree): -462.541069
Internal energy at 298.15 K (Hartree): -462.530067
Enthalpy at 298.15 K (Hartree): -462.529123
Free energy at 298.15 K (Hartree): -462.577951
Heat capacity at 298.15 K (cal/mol K): 38.981
Atomization energy at 0 K (kcal/mol): -2047.4853109021
Atomization energy at 298.15 K (kcal/mol): -2061.02193505
Atomization enthalpy at 298.15 K (kcal/mol): -2074.0628270881
Atomization free energy at 298.15 K (kcal/mol): -1894.1202287751