Molecule SMILES: CC(CO)COC(C)=O
Rotational constants A, B, C (GHz): 4.22956, 0.65929, 0.60493
Dipole moment mu (Debye): 1.2428
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1858.0215
Zero-point vibrational energy (Hartree): 0.179003
Internal energy at 0 K (Hartree): -461.40114
Internal energy at 298.15 K (Hartree): -461.389833
Enthalpy at 298.15 K (Hartree): -461.388889
Free energy at 298.15 K (Hartree): -461.439395
Heat capacity at 298.15 K (cal/mol K): 38.46
Atomization energy at 0 K (kcal/mol): -1960.0212239551
Atomization energy at 298.15 K (kcal/mol): -1971.58935237
Atomization enthalpy at 298.15 K (kcal/mol): -1983.444252398
Atomization free energy at 298.15 K (kcal/mol): -1820.8886734571