Molecule SMILES: C#CC#CC#CC#N
Rotational constants A, B, C (GHz): 0.0, 0.56788, 0.56788
Dipole moment mu (Debye): 5.3197
Isotropic polarizability alpha (Bohr^3): 107.13
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.102
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1740.2182
Zero-point vibrational energy (Hartree): 0.047967
Internal energy at 0 K (Hartree): -321.866369
Internal energy at 298.15 K (Hartree): -321.859002
Enthalpy at 298.15 K (Hartree): -321.858058
Free energy at 298.15 K (Hartree): -321.893193
Heat capacity at 298.15 K (cal/mol K): 25.334
Atomization energy at 0 K (kcal/mol): -1163.9231459791
Atomization energy at 298.15 K (kcal/mol): -1167.301654435
Atomization enthalpy at 298.15 K (kcal/mol): -1172.041229912
Atomization free energy at 298.15 K (kcal/mol): -1100.7449123501