Molecule SMILES: CCC#CCC(N)C#N
Rotational constants A, B, C (GHz): 5.46771, 0.5586, 0.522
Dipole moment mu (Debye): 5.0471
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 2090.9364
Zero-point vibrational energy (Hartree): 0.158147
Internal energy at 0 K (Hartree): -382.056732
Internal energy at 298.15 K (Hartree): -382.046089
Enthalpy at 298.15 K (Hartree): -382.045144
Free energy at 298.15 K (Hartree): -382.094037
Heat capacity at 298.15 K (cal/mol K): 36.815
Atomization energy at 0 K (kcal/mol): -1856.7213198841
Atomization energy at 298.15 K (kcal/mol): -1866.9296362961
Atomization enthalpy at 298.15 K (kcal/mol): -1877.597916805
Atomization free energy at 298.15 K (kcal/mol): -1730.5154547861