Molecule SMILES: CC(=O)C(CC=O)C=O
Rotational constants A, B, C (GHz): 2.29673, 1.02567, 0.80238
Dipole moment mu (Debye): 1.5486
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1420.138
Zero-point vibrational energy (Hartree): 0.130637
Internal energy at 0 K (Hartree): -458.996568
Internal energy at 298.15 K (Hartree): -458.986309
Enthalpy at 298.15 K (Hartree): -458.985365
Free energy at 298.15 K (Hartree): -459.033481
Heat capacity at 298.15 K (cal/mol K): 34.26
Atomization energy at 0 K (kcal/mol): -1706.8338926351
Atomization energy at 298.15 K (kcal/mol): -1715.505439506
Atomization enthalpy at 298.15 K (kcal/mol): -1724.988355514
Atomization free energy at 298.15 K (kcal/mol): -1593.601148603