Molecule SMILES: CC(=O)CC(C=O)C=O
Rotational constants A, B, C (GHz): 2.30235, 0.99882, 0.80026
Dipole moment mu (Debye): 3.2981
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1446.605
Zero-point vibrational energy (Hartree): 0.130461
Internal energy at 0 K (Hartree): -459.001425
Internal energy at 298.15 K (Hartree): -458.991175
Enthalpy at 298.15 K (Hartree): -458.99023
Free energy at 298.15 K (Hartree): -459.039026
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1709.8817038481
Atomization energy at 298.15 K (kcal/mol): -1718.5588983
Atomization enthalpy at 298.15 K (kcal/mol): -1728.041186799
Atomization free energy at 298.15 K (kcal/mol): -1597.080686008