Molecule SMILES: CC#CC1=CCCC1=O
Rotational constants A, B, C (GHz): 3.64081, 0.92877, 0.75026
Dipole moment mu (Debye): 3.0226
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1512.7908
Zero-point vibrational energy (Hartree): 0.134986
Internal energy at 0 K (Hartree): -384.715455
Internal energy at 298.15 K (Hartree): -384.706278
Enthalpy at 298.15 K (Hartree): -384.705334
Free energy at 298.15 K (Hartree): -384.751711
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1803.7846606441
Atomization energy at 298.15 K (kcal/mol): -1813.1364272711
Atomization enthalpy at 298.15 K (kcal/mol): -1822.619343279
Atomization free energy at 298.15 K (kcal/mol): -1690.6516905431