Molecule SMILES: CC(=O)C(=O)C(=O)OC
Rotational constants A, B, C (GHz): 3.19187, 1.04088, 0.93322
Dipole moment mu (Debye): 1.3054
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1301.3287
Zero-point vibrational energy (Hartree): 0.107835
Internal energy at 0 K (Hartree): -494.945689
Internal energy at 298.15 K (Hartree): -494.935366
Enthalpy at 298.15 K (Hartree): -494.934422
Free energy at 298.15 K (Hartree): -494.98361
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1538.5736293751
Atomization energy at 298.15 K (kcal/mol): -1545.427282673
Atomization enthalpy at 298.15 K (kcal/mol): -1553.724206671
Atomization free energy at 298.15 K (kcal/mol): -1439.0883525151