Molecule SMILES: CC(CO)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.31673, 0.83776, 0.72535
Dipole moment mu (Debye): 2.2686
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1545.1412
Zero-point vibrational energy (Hartree): 0.155223
Internal energy at 0 K (Hartree): -460.183959
Internal energy at 298.15 K (Hartree): -460.1733
Enthalpy at 298.15 K (Hartree): -460.172356
Free energy at 298.15 K (Hartree): -460.221235
Heat capacity at 298.15 K (cal/mol K): 36.458
Atomization energy at 0 K (kcal/mol): -1824.0808117401
Atomization energy at 298.15 K (kcal/mol): -1834.278460499
Atomization enthalpy at 298.15 K (kcal/mol): -1844.947368517
Atomization free energy at 298.15 K (kcal/mol): -1697.7048917031