Molecule SMILES: CCC#CC(=O)C#C
Rotational constants A, B, C (GHz): 3.92281, 0.96364, 0.78107
Dipole moment mu (Debye): 4.0194
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1404.2014
Zero-point vibrational energy (Hartree): 0.104011
Internal energy at 0 K (Hartree): -345.355444
Internal energy at 298.15 K (Hartree): -345.34644
Enthalpy at 298.15 K (Hartree): -345.345495
Free energy at 298.15 K (Hartree): -345.391131
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1482.065188907
Atomization energy at 298.15 K (kcal/mol): -1488.85922885
Atomization enthalpy at 298.15 K (kcal/mol): -1496.563156843
Atomization free energy at 298.15 K (kcal/mol): -1391.073246362