Molecule SMILES: CC#CCC#CC#N
Rotational constants A, B, C (GHz): 5.84018, 0.69396, 0.62505
Dipole moment mu (Debye): 5.2812
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1678.834
Zero-point vibrational energy (Hartree): 0.093646
Internal energy at 0 K (Hartree): -324.289287
Internal energy at 298.15 K (Hartree): -324.280381
Enthalpy at 298.15 K (Hartree): -324.279436
Free energy at 298.15 K (Hartree): -324.32494
Heat capacity at 298.15 K (cal/mol K): 29.139
Atomization energy at 0 K (kcal/mol): -1428.622757413
Atomization energy at 298.15 K (kcal/mol): -1434.589740494
Atomization enthalpy at 298.15 K (kcal/mol): -1441.700672482
Atomization free energy at 298.15 K (kcal/mol): -1344.2428772011