Molecule SMILES: CC(=O)CC(CO)C=O
Rotational constants A, B, C (GHz): 2.83315, 0.93259, 0.83192
Dipole moment mu (Debye): 2.7549
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1449.5721
Zero-point vibrational energy (Hartree): 0.155048
Internal energy at 0 K (Hartree): -460.189045
Internal energy at 298.15 K (Hartree): -460.178458
Enthalpy at 298.15 K (Hartree): -460.177514
Free energy at 298.15 K (Hartree): -460.225818
Heat capacity at 298.15 K (cal/mol K): 36.449
Atomization energy at 0 K (kcal/mol): -1827.2723225141
Atomization energy at 298.15 K (kcal/mol): -1837.515151921
Atomization enthalpy at 298.15 K (kcal/mol): -1848.184059939
Atomization free energy at 298.15 K (kcal/mol): -1700.5807654501