Molecule SMILES: CC(COC(C)=O)C=O
Rotational constants A, B, C (GHz): 3.7484, 0.71885, 0.64802
Dipole moment mu (Debye): 2.9739
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1722.4628
Zero-point vibrational energy (Hartree): 0.155075
Internal energy at 0 K (Hartree): -460.212878
Internal energy at 298.15 K (Hartree): -460.202064
Enthalpy at 298.15 K (Hartree): -460.201119
Free energy at 298.15 K (Hartree): -460.251215
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -1842.2277445111
Atomization energy at 298.15 K (kcal/mol): -1852.328129375
Atomization enthalpy at 298.15 K (kcal/mol): -1862.996409884
Atomization free energy at 298.15 K (kcal/mol): -1716.5176115231