Molecule SMILES: CC#CC#CC#CC#C
Rotational constants A, B, C (GHz): 159.87117, 0.37933, 0.37933
Dipole moment mu (Debye): 1.9087
Isotropic polarizability alpha (Bohr^3): 143.53
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 2708.1537
Zero-point vibrational energy (Hartree): 0.085798
Internal energy at 0 K (Hartree): -345.074477
Internal energy at 298.15 K (Hartree): -345.064771
Enthalpy at 298.15 K (Hartree): -345.063827
Free energy at 298.15 K (Hartree): -345.108868
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1538.926289433
Atomization energy at 298.15 K (kcal/mol): -1544.3925203321
Atomization enthalpy at 298.15 K (kcal/mol): -1551.50345232
Atomization free energy at 298.15 K (kcal/mol): -1451.620962263