Molecule SMILES: CCCC#CC#CC#C
Rotational constants A, B, C (GHz): 15.4061, 0.39184, 0.38485
Dipole moment mu (Debye): 1.8085
Isotropic polarizability alpha (Bohr^3): 119.6
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 2749.3894
Zero-point vibrational energy (Hartree): 0.133268
Internal energy at 0 K (Hartree): -347.494701
Internal energy at 298.15 K (Hartree): -347.484533
Enthalpy at 298.15 K (Hartree): -347.483589
Free energy at 298.15 K (Hartree): -347.530604
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -1801.9353916211
Atomization energy at 298.15 K (kcal/mol): -1810.6659243381
Atomization enthalpy at 298.15 K (kcal/mol): -1820.148840346
Atomization free energy at 298.15 K (kcal/mol): -1688.836934515