Molecule SMILES: CC(CCC=O)C(C)=O
Rotational constants A, B, C (GHz): 3.45381, 0.66372, 0.62382
Dipole moment mu (Debye): 3.5091
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1832.9372
Zero-point vibrational energy (Hartree): 0.178249
Internal energy at 0 K (Hartree): -424.262902
Internal energy at 298.15 K (Hartree): -424.251778
Enthalpy at 298.15 K (Hartree): -424.250834
Free energy at 298.15 K (Hartree): -424.301056
Heat capacity at 298.15 K (cal/mol K): 37.911
Atomization energy at 0 K (kcal/mol): -2009.9514875761
Atomization energy at 298.15 K (kcal/mol): -2021.6350776471
Atomization enthalpy at 298.15 K (kcal/mol): -2033.489977675
Atomization free energy at 298.15 K (kcal/mol): -1871.0115823411