Molecule SMILES: COCC(C)CC=O
Rotational constants A, B, C (GHz): 6.2948, 0.78807, 0.73704
Dipole moment mu (Debye): 3.0668
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1535.5593
Zero-point vibrational energy (Hartree): 0.173481
Internal energy at 0 K (Hartree): -386.143252
Internal energy at 298.15 K (Hartree): -386.13311
Enthalpy at 298.15 K (Hartree): -386.132166
Free energy at 298.15 K (Hartree): -386.179303
Heat capacity at 298.15 K (cal/mol K): 34.316
Atomization energy at 0 K (kcal/mol): -1838.7180866741
Atomization energy at 298.15 K (kcal/mol): -1850.1287103301
Atomization enthalpy at 298.15 K (kcal/mol): -1861.391241862
Atomization free energy at 298.15 K (kcal/mol): -1707.5856484171