Molecule SMILES: CC#CC#CCC#C
Rotational constants A, B, C (GHz): 9.56049, 0.61716, 0.58392
Dipole moment mu (Debye): 0.8066
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1839.5958
Zero-point vibrational energy (Hartree): 0.103928
Internal energy at 0 K (Hartree): -308.190269
Internal energy at 298.15 K (Hartree): -308.180959
Enthalpy at 298.15 K (Hartree): -308.180015
Free energy at 298.15 K (Hartree): -308.226737
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1515.092242595
Atomization energy at 298.15 K (kcal/mol): -1521.694892293
Atomization enthalpy at 298.15 K (kcal/mol): -1529.399447795
Atomization free energy at 298.15 K (kcal/mol): -1424.8464082511