Molecule SMILES: C#CCC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.34623, 0.90089, 0.74956
Dipole moment mu (Debye): 0.8503
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.1102
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 1402.1854
Zero-point vibrational energy (Hartree): 0.083873
Internal energy at 0 K (Hartree): -419.371806
Internal energy at 298.15 K (Hartree): -419.362303
Enthalpy at 298.15 K (Hartree): -419.361359
Free energy at 298.15 K (Hartree): -419.407494
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1452.1512073681
Atomization energy at 298.15 K (kcal/mol): -1457.743567576
Atomization enthalpy at 298.15 K (kcal/mol): -1464.854499564
Atomization free energy at 298.15 K (kcal/mol): -1365.147712027