Molecule SMILES: CC(O)C(=O)CC(C)=O
Rotational constants A, B, C (GHz): 2.77851, 0.97078, 0.8712
Dipole moment mu (Debye): 2.7954
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1417.2634
Zero-point vibrational energy (Hartree): 0.154955
Internal energy at 0 K (Hartree): -460.204703
Internal energy at 298.15 K (Hartree): -460.19415
Enthalpy at 298.15 K (Hartree): -460.193206
Free energy at 298.15 K (Hartree): -460.241917
Heat capacity at 298.15 K (cal/mol K): 36.814
Atomization energy at 0 K (kcal/mol): -1837.0978584361
Atomization energy at 298.15 K (kcal/mol): -1847.362023149
Atomization enthalpy at 298.15 K (kcal/mol): -1858.030931167
Atomization free energy at 298.15 K (kcal/mol): -1710.683032841