Molecule SMILES: CC(=O)C#CC#CCO
Rotational constants A, B, C (GHz): 7.41724, 0.44196, 0.41928
Dipole moment mu (Debye): 5.1411
Isotropic polarizability alpha (Bohr^3): 95.51
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 2472.4344
Zero-point vibrational energy (Hartree): 0.108923
Internal energy at 0 K (Hartree): -420.584258
Internal energy at 298.15 K (Hartree): -420.573913
Enthalpy at 298.15 K (Hartree): -420.572969
Free energy at 298.15 K (Hartree): -420.621691
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -1585.124129522
Atomization energy at 298.15 K (kcal/mol): -1591.9652326401
Atomization enthalpy at 298.15 K (kcal/mol): -1600.262156638
Atomization free energy at 298.15 K (kcal/mol): -1485.844675614