Molecule SMILES: CC#CC#CCCC#N
Rotational constants A, B, C (GHz): 15.51308, 0.40112, 0.39387
Dipole moment mu (Debye): 4.5983
Isotropic polarizability alpha (Bohr^3): 99.16
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 2629.4065
Zero-point vibrational energy (Hartree): 0.122249
Internal energy at 0 K (Hartree): -363.592323
Internal energy at 298.15 K (Hartree): -363.582026
Enthalpy at 298.15 K (Hartree): -363.581082
Free energy at 298.15 K (Hartree): -363.630806
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1714.5899038751
Atomization energy at 298.15 K (kcal/mol): -1722.3503076781
Atomization enthalpy at 298.15 K (kcal/mol): -1731.240227681
Atomization free energy at 298.15 K (kcal/mol): -1609.4877939561