Molecule SMILES: CC(=O)CC(=O)CC=O
Rotational constants A, B, C (GHz): 3.39746, 0.83184, 0.74598
Dipole moment mu (Debye): 3.9665
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1518.3209
Zero-point vibrational energy (Hartree): 0.130906
Internal energy at 0 K (Hartree): -459.008588
Internal energy at 298.15 K (Hartree): -458.998374
Enthalpy at 298.15 K (Hartree): -458.99743
Free energy at 298.15 K (Hartree): -459.046386
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1714.3765508151
Atomization energy at 298.15 K (kcal/mol): -1723.076335591
Atomization enthalpy at 298.15 K (kcal/mol): -1732.559251599
Atomization free energy at 298.15 K (kcal/mol): -1601.6991522481