Molecule SMILES: CCC#CC#CC#N
Rotational constants A, B, C (GHz): 19.60217, 0.55805, 0.54628
Dipole moment mu (Debye): 6.4821
Isotropic polarizability alpha (Bohr^3): 96.27
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1916.1851
Zero-point vibrational energy (Hartree): 0.094798
Internal energy at 0 K (Hartree): -324.30443
Internal energy at 298.15 K (Hartree): -324.296027
Enthalpy at 298.15 K (Hartree): -324.295083
Free energy at 298.15 K (Hartree): -324.337952
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1438.1251262001
Atomization energy at 298.15 K (kcal/mol): -1444.4077463081
Atomization enthalpy at 298.15 K (kcal/mol): -1451.519305805
Atomization free energy at 298.15 K (kcal/mol): -1352.408024309