Molecule SMILES: CCC#CCC#CC#N
Rotational constants A, B, C (GHz): 5.58683, 0.47011, 0.43712
Dipole moment mu (Debye): 5.4023
Isotropic polarizability alpha (Bohr^3): 92.32
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 2391.9628
Zero-point vibrational energy (Hartree): 0.122514
Internal energy at 0 K (Hartree): -363.577039
Internal energy at 298.15 K (Hartree): -363.567
Enthalpy at 298.15 K (Hartree): -363.566055
Free energy at 298.15 K (Hartree): -363.614297
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1704.9990563191
Atomization energy at 298.15 K (kcal/mol): -1712.9213574441
Atomization enthalpy at 298.15 K (kcal/mol): -1721.810649938
Atomization free energy at 298.15 K (kcal/mol): -1599.1282478751