Molecule SMILES: CCC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.43386, 1.62643, 1.12342
Dipole moment mu (Debye): 1.7315
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1109.8778
Zero-point vibrational energy (Hartree): 0.149866
Internal energy at 0 K (Hartree): -384.976714
Internal energy at 298.15 K (Hartree): -384.967049
Enthalpy at 298.15 K (Hartree): -384.966105
Free energy at 298.15 K (Hartree): -385.011796
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1734.5566127461
Atomization energy at 298.15 K (kcal/mol): -1744.489452707
Atomization enthalpy at 298.15 K (kcal/mol): -1754.565992229
Atomization free energy at 298.15 K (kcal/mol): -1616.18708004