Molecule SMILES: C#CCCC#CC=O
Rotational constants A, B, C (GHz): 18.96454, 0.58553, 0.57198
Dipole moment mu (Debye): 3.3286
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1793.8614
Zero-point vibrational energy (Hartree): 0.103858
Internal energy at 0 K (Hartree): -345.348794
Internal energy at 298.15 K (Hartree): -345.339723
Enthalpy at 298.15 K (Hartree): -345.338779
Free energy at 298.15 K (Hartree): -345.384162
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1477.892254057
Atomization energy at 298.15 K (kcal/mol): -1484.6442508971
Atomization enthalpy at 298.15 K (kcal/mol): -1492.348806399
Atomization free energy at 298.15 K (kcal/mol): -1386.700136141