Molecule SMILES: CCC#CC(O)C#CC
Rotational constants A, B, C (GHz): 2.74863, 0.62424, 0.53345
Dipole moment mu (Debye): 2.1109
Isotropic polarizability alpha (Bohr^3): 90.42
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 2129.3428
Zero-point vibrational energy (Hartree): 0.155552
Internal energy at 0 K (Hartree): -385.834047
Internal energy at 298.15 K (Hartree): -385.822552
Enthalpy at 298.15 K (Hartree): -385.821608
Free energy at 298.15 K (Hartree): -385.874227
Heat capacity at 298.15 K (cal/mol K): 38.302
Atomization energy at 0 K (kcal/mol): -1877.859588058
Atomization energy at 298.15 K (kcal/mol): -1887.533894311
Atomization enthalpy at 298.15 K (kcal/mol): -1898.202802329
Atomization free energy at 298.15 K (kcal/mol): -1753.8180015011