Molecule SMILES: CCC#CCC#CC
Rotational constants A, B, C (GHz): 4.83959, 0.65667, 0.60835
Dipole moment mu (Debye): 0.2777
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1890.1908
Zero-point vibrational energy (Hartree): 0.150873
Internal energy at 0 K (Hartree): -310.624232
Internal energy at 298.15 K (Hartree): -310.613833
Enthalpy at 298.15 K (Hartree): -310.612889
Free energy at 298.15 K (Hartree): -310.665028
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -1786.722690934
Atomization energy at 298.15 K (kcal/mol): -1796.1961943071
Atomization enthalpy at 298.15 K (kcal/mol): -1806.272733829
Atomization free energy at 298.15 K (kcal/mol): -1672.4507919981