Molecule SMILES: CCC(=O)C(=O)C
Rotational constants A, B, C (GHz): 5.10911, 1.76774, 1.34556
Dipole moment mu (Debye): 0.1453
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 890.3706
Zero-point vibrational energy (Hartree): 0.121452
Internal energy at 0 K (Hartree): -345.695868
Internal energy at 298.15 K (Hartree): -345.687346
Enthalpy at 298.15 K (Hartree): -345.686402
Free energy at 298.15 K (Hartree): -345.729675
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1462.5138909941
Atomization energy at 298.15 K (kcal/mol): -1470.497688001
Atomization enthalpy at 298.15 K (kcal/mol): -1478.795867017
Atomization free energy at 298.15 K (kcal/mol): -1365.84236449