Molecule SMILES: CCC(O)(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.0765, 1.33951, 1.16821
Dipole moment mu (Debye): 2.6568
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1198.8938
Zero-point vibrational energy (Hartree): 0.153428
Internal energy at 0 K (Hartree): -460.188974
Internal energy at 298.15 K (Hartree): -460.177897
Enthalpy at 298.15 K (Hartree): -460.176953
Free energy at 298.15 K (Hartree): -460.226426
Heat capacity at 298.15 K (cal/mol K): 38.156
Atomization energy at 0 K (kcal/mol): -1827.2277693751
Atomization energy at 298.15 K (kcal/mol): -1837.163119372
Atomization enthalpy at 298.15 K (kcal/mol): -1847.8320273901
Atomization free energy at 298.15 K (kcal/mol): -1700.962290922