Molecule SMILES: C#CC#CC#CCC=O
Rotational constants A, B, C (GHz): 12.69803, 0.41786, 0.40745
Dipole moment mu (Debye): 1.7542
Isotropic polarizability alpha (Bohr^3): 108.87
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 2456.9192
Zero-point vibrational energy (Hartree): 0.08542
Internal energy at 0 K (Hartree): -382.225308
Internal energy at 298.15 K (Hartree): -382.215871
Enthalpy at 298.15 K (Hartree): -382.214927
Free energy at 298.15 K (Hartree): -382.260974
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1496.898246649
Atomization energy at 298.15 K (kcal/mol): -1502.53264996
Atomization enthalpy at 298.15 K (kcal/mol): -1509.643581948
Atomization free energy at 298.15 K (kcal/mol): -1410.136969782