Molecule SMILES: CC#CC#CC#C
Rotational constants A, B, C (GHz): 159.93458, 0.78344, 0.78344
Dipole moment mu (Debye): 1.5732
Isotropic polarizability alpha (Bohr^3): 92.34
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1373.6247
Zero-point vibrational energy (Hartree): 0.075867
Internal energy at 0 K (Hartree): -268.9179
Internal energy at 298.15 K (Hartree): -268.91017
Enthalpy at 298.15 K (Hartree): -268.909226
Free energy at 298.15 K (Hartree): -268.948997
Heat capacity at 298.15 K (cal/mol K): 26.267
Atomization energy at 0 K (kcal/mol): -1248.368914636
Atomization energy at 298.15 K (kcal/mol): -1253.296742813
Atomization enthalpy at 298.15 K (kcal/mol): -1259.222937809
Atomization free energy at 298.15 K (kcal/mol): -1177.25080963