Molecule SMILES: CC(C)C(=O)COC
Rotational constants A, B, C (GHz): 4.31582, 0.96534, 0.9375
Dipole moment mu (Debye): 3.4249
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1368.3204
Zero-point vibrational energy (Hartree): 0.17342
Internal energy at 0 K (Hartree): -386.149151
Internal energy at 298.15 K (Hartree): -386.138963
Enthalpy at 298.15 K (Hartree): -386.138019
Free energy at 298.15 K (Hartree): -386.185521
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -1842.4197622651
Atomization energy at 298.15 K (kcal/mol): -1853.8015205071
Atomization enthalpy at 298.15 K (kcal/mol): -1865.064052039
Atomization free energy at 298.15 K (kcal/mol): -1711.4874993791