Molecule SMILES: CC#CC#CC(=O)C#C
Rotational constants A, B, C (GHz): 5.05539, 0.55632, 0.50274
Dipole moment mu (Debye): 4.6453
Isotropic polarizability alpha (Bohr^3): 101.72
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 2076.6396
Zero-point vibrational energy (Hartree): 0.085547
Internal energy at 0 K (Hartree): -382.220338
Internal energy at 298.15 K (Hartree): -382.210572
Enthalpy at 298.15 K (Hartree): -382.209628
Free energy at 298.15 K (Hartree): -382.258772
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1493.7795269191
Atomization energy at 298.15 K (kcal/mol): -1499.2074797691
Atomization enthalpy at 298.15 K (kcal/mol): -1506.318411757
Atomization free energy at 298.15 K (kcal/mol): -1408.7551949641