Molecule SMILES: CCC#CC#CC(=O)C
Rotational constants A, B, C (GHz): 6.83777, 0.45233, 0.42763
Dipole moment mu (Debye): 4.1662
Isotropic polarizability alpha (Bohr^3): 103.09
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 2519.6542
Zero-point vibrational energy (Hartree): 0.132594
Internal energy at 0 K (Hartree): -384.671603
Internal energy at 298.15 K (Hartree): -384.661019
Enthalpy at 298.15 K (Hartree): -384.660075
Free energy at 298.15 K (Hartree): -384.710442
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -1776.2671359761
Atomization energy at 298.15 K (kcal/mol): -1784.7359974401
Atomization enthalpy at 298.15 K (kcal/mol): -1794.218913448
Atomization free energy at 298.15 K (kcal/mol): -1664.7550216221