Molecule SMILES: CC#CC(=O)C#C
Rotational constants A, B, C (GHz): 5.42466, 1.43284, 1.14152
Dipole moment mu (Debye): 3.8542
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 974.7892
Zero-point vibrational energy (Hartree): 0.075189
Internal energy at 0 K (Hartree): -306.067385
Internal energy at 298.15 K (Hartree): -306.059513
Enthalpy at 298.15 K (Hartree): -306.058569
Free energy at 298.15 K (Hartree): -306.101713
Heat capacity at 298.15 K (cal/mol K): 25.629
Atomization energy at 0 K (kcal/mol): -1205.496244738
Atomization energy at 298.15 K (kcal/mol): -1210.334339128
Atomization enthalpy at 298.15 K (kcal/mol): -1216.260534124
Atomization free energy at 298.15 K (kcal/mol): -1136.1495976391