Molecule SMILES: COC(C)COC(C)=O
Rotational constants A, B, C (GHz): 3.33084, 0.74569, 0.74297
Dipole moment mu (Debye): 2.4814
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1684.0277
Zero-point vibrational energy (Hartree): 0.178487
Internal energy at 0 K (Hartree): -461.394216
Internal energy at 298.15 K (Hartree): -461.382938
Enthalpy at 298.15 K (Hartree): -461.381994
Free energy at 298.15 K (Hartree): -461.432899
Heat capacity at 298.15 K (cal/mol K): 38.008
Atomization energy at 0 K (kcal/mol): -1955.676351639
Atomization energy at 298.15 K (kcal/mol): -1967.262677815
Atomization enthalpy at 298.15 K (kcal/mol): -1979.117577843
Atomization free energy at 298.15 K (kcal/mol): -1816.8123749931