Molecule SMILES: CCCC#CCC
Rotational constants A, B, C (GHz): 13.10732, 0.78048, 0.75374
Dipole moment mu (Debye): 0.0934
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1568.0043
Zero-point vibrational energy (Hartree): 0.169978
Internal energy at 0 K (Hartree): -273.773408
Internal energy at 298.15 K (Hartree): -273.764081
Enthalpy at 298.15 K (Hartree): -273.763137
Free energy at 298.15 K (Hartree): -273.809351
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1783.837404552
Atomization energy at 298.15 K (kcal/mol): -1794.871522808
Atomization enthalpy at 298.15 K (kcal/mol): -1805.541685844
Atomization free energy at 298.15 K (kcal/mol): -1662.276361072