Molecule SMILES: CC#CC(=O)C#CC#C
Rotational constants A, B, C (GHz): 3.0305, 0.68117, 0.55809
Dipole moment mu (Debye): 3.9936
Isotropic polarizability alpha (Bohr^3): 98.19
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1875.8324
Zero-point vibrational energy (Hartree): 0.085364
Internal energy at 0 K (Hartree): -382.22033
Internal energy at 298.15 K (Hartree): -382.210555
Enthalpy at 298.15 K (Hartree): -382.209611
Free energy at 298.15 K (Hartree): -382.257553
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1493.774506847
Atomization energy at 298.15 K (kcal/mol): -1499.1968121161
Atomization enthalpy at 298.15 K (kcal/mol): -1506.307744104
Atomization free energy at 298.15 K (kcal/mol): -1407.990261493