Molecule SMILES: C#CCC#CCCC#N
Rotational constants A, B, C (GHz): 4.8118, 0.52515, 0.47764
Dipole moment mu (Debye): 3.8588
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 2147.9728
Zero-point vibrational energy (Hartree): 0.121728
Internal energy at 0 K (Hartree): -363.565289
Internal energy at 298.15 K (Hartree): -363.555223
Enthalpy at 298.15 K (Hartree): -363.554279
Free energy at 298.15 K (Hartree): -363.60358
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1697.6258255691
Atomization energy at 298.15 K (kcal/mol): -1705.5311839511
Atomization enthalpy at 298.15 K (kcal/mol): -1714.421103954
Atomization free energy at 298.15 K (kcal/mol): -1592.4032339221