Molecule SMILES: CC(CC=O)CC(C)=O
Rotational constants A, B, C (GHz): 4.39575, 0.65538, 0.62695
Dipole moment mu (Debye): 3.596
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1809.6552
Zero-point vibrational energy (Hartree): 0.177807
Internal energy at 0 K (Hartree): -424.265706
Internal energy at 298.15 K (Hartree): -424.254652
Enthalpy at 298.15 K (Hartree): -424.253707
Free energy at 298.15 K (Hartree): -424.303447
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -2011.7110228121
Atomization energy at 298.15 K (kcal/mol): -2023.4385385131
Atomization enthalpy at 298.15 K (kcal/mol): -2035.2928110321
Atomization free energy at 298.15 K (kcal/mol): -1872.51195636