Molecule SMILES: CCC#CCCC=O
Rotational constants A, B, C (GHz): 11.67295, 0.5525, 0.54106
Dipole moment mu (Debye): 2.8598
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 2013.2627
Zero-point vibrational energy (Hartree): 0.150915
Internal energy at 0 K (Hartree): -347.794746
Internal energy at 298.15 K (Hartree): -347.784858
Enthalpy at 298.15 K (Hartree): -347.783914
Free energy at 298.15 K (Hartree): -347.831637
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1757.045907797
Atomization energy at 298.15 K (kcal/mol): -1766.8394407601
Atomization enthalpy at 298.15 K (kcal/mol): -1776.915980282
Atomization free energy at 298.15 K (kcal/mol): -1640.0675625441