Molecule SMILES: CC#CCC#CC#C
Rotational constants A, B, C (GHz): 5.8681, 0.69258, 0.62424
Dipole moment mu (Debye): 1.1775
Isotropic polarizability alpha (Bohr^3): 87.09
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1714.7069
Zero-point vibrational energy (Hartree): 0.103797
Internal energy at 0 K (Hartree): -308.188935
Internal energy at 298.15 K (Hartree): -308.179627
Enthalpy at 298.15 K (Hartree): -308.178683
Free energy at 298.15 K (Hartree): -308.224701
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1514.255145589
Atomization energy at 298.15 K (kcal/mol): -1520.859050305
Atomization enthalpy at 298.15 K (kcal/mol): -1528.563605807
Atomization free energy at 298.15 K (kcal/mol): -1423.568799927