Molecule SMILES: C#CC#CCCC#N
Rotational constants A, B, C (GHz): 19.79787, 0.61219, 0.59821
Dipole moment mu (Debye): 3.2293
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1702.2589
Zero-point vibrational energy (Hartree): 0.093792
Internal energy at 0 K (Hartree): -324.289967
Internal energy at 298.15 K (Hartree): -324.281529
Enthalpy at 298.15 K (Hartree): -324.280585
Free energy at 298.15 K (Hartree): -324.323466
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1429.049463533
Atomization energy at 298.15 K (kcal/mol): -1435.310120826
Atomization enthalpy at 298.15 K (kcal/mol): -1442.421680323
Atomization free energy at 298.15 K (kcal/mol): -1343.3179289351