Molecule SMILES: CCC(=O)C#CCC=O
Rotational constants A, B, C (GHz): 5.79098, 0.5177, 0.49316
Dipole moment mu (Debye): 2.8692
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 2178.9512
Zero-point vibrational energy (Hartree): 0.13141
Internal energy at 0 K (Hartree): -421.827734
Internal energy at 298.15 K (Hartree): -421.817185
Enthalpy at 298.15 K (Hartree): -421.816241
Free energy at 298.15 K (Hartree): -421.866281
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1737.5648908921
Atomization energy at 298.15 K (kcal/mol): -1746.055087662
Atomization enthalpy at 298.15 K (kcal/mol): -1755.53800367
Atomization free energy at 298.15 K (kcal/mol): -1625.613520238