Molecule SMILES: CCCC#CCC#C
Rotational constants A, B, C (GHz): 9.87057, 0.59889, 0.57374
Dipole moment mu (Debye): 0.884
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1929.4683
Zero-point vibrational energy (Hartree): 0.150838
Internal energy at 0 K (Hartree): -310.613091
Internal energy at 298.15 K (Hartree): -310.603193
Enthalpy at 298.15 K (Hartree): -310.602248
Free energy at 298.15 K (Hartree): -310.650228
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1779.731613165
Atomization energy at 298.15 K (kcal/mol): -1789.519498547
Atomization enthalpy at 298.15 K (kcal/mol): -1799.59541056
Atomization free energy at 298.15 K (kcal/mol): -1663.1636587981