Molecule SMILES: CC(=O)C
Rotational constants A, B, C (GHz): 10.12193, 8.49011, 4.89615
Dipole moment mu (Debye): 2.7362
Isotropic polarizability alpha (Bohr^3): 35.53
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 292.4367
Zero-point vibrational energy (Hartree): 0.083382
Internal energy at 0 K (Hartree): -193.08834
Internal energy at 298.15 K (Hartree): -193.082969
Enthalpy at 298.15 K (Hartree): -193.082024
Free energy at 298.15 K (Hartree): -193.116476
Heat capacity at 298.15 K (cal/mol K): 16.893
Atomization energy at 0 K (kcal/mol): -929.847228763
Atomization energy at 298.15 K (kcal/mol): -935.364287891
Atomization enthalpy at 298.15 K (kcal/mol): -940.6987419
Atomization free energy at 298.15 K (kcal/mol): -870.625439379