Molecule SMILES: CCC(C)(O)COC
Rotational constants A, B, C (GHz): 4.22973, 1.05896, 1.03826
Dipole moment mu (Debye): 2.1098
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1285.1279
Zero-point vibrational energy (Hartree): 0.197168
Internal energy at 0 K (Hartree): -387.340255
Internal energy at 298.15 K (Hartree): -387.329811
Enthalpy at 298.15 K (Hartree): -387.328867
Free energy at 298.15 K (Hartree): -387.375284
Heat capacity at 298.15 K (cal/mol K): 37.668
Atomization energy at 0 K (kcal/mol): -1961.9966222871
Atomization energy at 298.15 K (kcal/mol): -1974.9948437131
Atomization enthalpy at 298.15 K (kcal/mol): -1987.443367255
Atomization free energy at 298.15 K (kcal/mol): -1816.8519080601