Molecule SMILES: COCCC(=O)COC
Rotational constants A, B, C (GHz): 7.01865, 0.51555, 0.48758
Dipole moment mu (Debye): 2.4482
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 2269.7594
Zero-point vibrational energy (Hartree): 0.178048
Internal energy at 0 K (Hartree): -461.35051
Internal energy at 298.15 K (Hartree): -461.339104
Enthalpy at 298.15 K (Hartree): -461.33816
Free energy at 298.15 K (Hartree): -461.389525
Heat capacity at 298.15 K (cal/mol K): 37.546
Atomization energy at 0 K (kcal/mol): -1928.2504432851
Atomization energy at 298.15 K (kcal/mol): -1939.7564483091
Atomization enthalpy at 298.15 K (kcal/mol): -1951.6113483371
Atomization free energy at 298.15 K (kcal/mol): -1789.594799627