Molecule SMILES: CC#CC(=O)C#CC
Rotational constants A, B, C (GHz): 3.47371, 0.9367, 0.7446
Dipole moment mu (Debye): 4.1354
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1495.2295
Zero-point vibrational energy (Hartree): 0.103485
Internal energy at 0 K (Hartree): -345.370657
Internal energy at 298.15 K (Hartree): -345.360894
Enthalpy at 298.15 K (Hartree): -345.35995
Free energy at 298.15 K (Hartree): -345.410429
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1491.611483324
Atomization energy at 298.15 K (kcal/mol): -1497.929243936
Atomization enthalpy at 298.15 K (kcal/mol): -1505.633799438
Atomization free energy at 298.15 K (kcal/mol): -1403.1829150441