Molecule SMILES: C(CC(=O)CC=O)C=O
Rotational constants A, B, C (GHz): 4.82129, 0.5713, 0.5391
Dipole moment mu (Debye): 1.2903
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1946.4477
Zero-point vibrational energy (Hartree): 0.13098
Internal energy at 0 K (Hartree): -458.997034
Internal energy at 298.15 K (Hartree): -458.986849
Enthalpy at 298.15 K (Hartree): -458.985905
Free energy at 298.15 K (Hartree): -459.035281
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1707.1263118291
Atomization energy at 298.15 K (kcal/mol): -1715.844294366
Atomization enthalpy at 298.15 K (kcal/mol): -1725.327210374
Atomization free energy at 298.15 K (kcal/mol): -1594.730664803