Molecule SMILES: C#CC#CCC(=O)C#C
Rotational constants A, B, C (GHz): 8.56027, 0.59351, 0.5569
Dipole moment mu (Debye): 3.1226
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1836.8487
Zero-point vibrational energy (Hartree): 0.084659
Internal energy at 0 K (Hartree): -382.208789
Internal energy at 298.15 K (Hartree): -382.199355
Enthalpy at 298.15 K (Hartree): -382.19841
Free energy at 298.15 K (Hartree): -382.244081
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1486.5324254781
Atomization energy at 298.15 K (kcal/mol): -1492.1687113161
Atomization enthalpy at 298.15 K (kcal/mol): -1499.279015795
Atomization free energy at 298.15 K (kcal/mol): -1399.536460245