Molecule SMILES: CCC#CC(N)CC#N
Rotational constants A, B, C (GHz): 4.89582, 0.57015, 0.53758
Dipole moment mu (Debye): 4.1237
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 2057.8955
Zero-point vibrational energy (Hartree): 0.158097
Internal energy at 0 K (Hartree): -382.057816
Internal energy at 298.15 K (Hartree): -382.047179
Enthalpy at 298.15 K (Hartree): -382.046235
Free energy at 298.15 K (Hartree): -382.095202
Heat capacity at 298.15 K (cal/mol K): 36.834
Atomization energy at 0 K (kcal/mol): -1857.40153964
Atomization energy at 298.15 K (kcal/mol): -1867.6136211061
Atomization enthalpy at 298.15 K (kcal/mol): -1878.282529124
Atomization free energy at 298.15 K (kcal/mol): -1731.246502771