Molecule SMILES: CCCC#CC#CC#N
Rotational constants A, B, C (GHz): 15.37124, 0.38972, 0.38278
Dipole moment mu (Debye): 6.6776
Isotropic polarizability alpha (Bohr^3): 109.6
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 2713.9068
Zero-point vibrational energy (Hartree): 0.12323
Internal energy at 0 K (Hartree): -363.593477
Internal energy at 298.15 K (Hartree): -363.583753
Enthalpy at 298.15 K (Hartree): -363.582809
Free energy at 298.15 K (Hartree): -363.629201
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1715.3140492611
Atomization energy at 298.15 K (kcal/mol): -1723.4340157211
Atomization enthalpy at 298.15 K (kcal/mol): -1732.323935724
Atomization free energy at 298.15 K (kcal/mol): -1608.4806420111