Molecule SMILES: CC(O)CC(=O)CC=O
Rotational constants A, B, C (GHz): 3.66503, 0.74708, 0.67476
Dipole moment mu (Debye): 5.0064
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1672.8088
Zero-point vibrational energy (Hartree): 0.154767
Internal energy at 0 K (Hartree): -460.189074
Internal energy at 298.15 K (Hartree): -460.178469
Enthalpy at 298.15 K (Hartree): -460.177525
Free energy at 298.15 K (Hartree): -460.226532
Heat capacity at 298.15 K (cal/mol K): 36.559
Atomization energy at 0 K (kcal/mol): -1827.2905202751
Atomization energy at 298.15 K (kcal/mol): -1837.5220545201
Atomization enthalpy at 298.15 K (kcal/mol): -1848.1909625381
Atomization free energy at 298.15 K (kcal/mol): -1701.0288068761