Molecule SMILES: C#CCC#CC#CC#N
Rotational constants A, B, C (GHz): 9.38735, 0.45469, 0.43483
Dipole moment mu (Debye): 5.7184
Isotropic polarizability alpha (Bohr^3): 101.88
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 2287.2462
Zero-point vibrational energy (Hartree): 0.07567
Internal energy at 0 K (Hartree): -361.141103
Internal energy at 298.15 K (Hartree): -361.132165
Enthalpy at 298.15 K (Hartree): -361.13122
Free energy at 298.15 K (Hartree): -361.17581
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1432.130532723
Atomization energy at 298.15 K (kcal/mol): -1437.1895102811
Atomization enthalpy at 298.15 K (kcal/mol): -1443.706818755
Atomization free energy at 298.15 K (kcal/mol): -1351.4008723641