Molecule SMILES: C#CCCCC#CC#C
Rotational constants A, B, C (GHz): 6.63803, 0.46158, 0.43503
Dipole moment mu (Debye): 0.8477
Isotropic polarizability alpha (Bohr^3): 98.08
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 2365.489
Zero-point vibrational energy (Hartree): 0.132277
Internal energy at 0 K (Hartree): -347.471923
Internal energy at 298.15 K (Hartree): -347.461727
Enthalpy at 298.15 K (Hartree): -347.460783
Free energy at 298.15 K (Hartree): -347.508067
Heat capacity at 298.15 K (cal/mol K): 36.205
Atomization energy at 0 K (kcal/mol): -1787.641991619
Atomization energy at 298.15 K (kcal/mol): -1796.3549540841
Atomization enthalpy at 298.15 K (kcal/mol): -1805.837870092
Atomization free energy at 298.15 K (kcal/mol): -1674.694764182