Molecule SMILES: C#CCC#N
Rotational constants A, B, C (GHz): 20.01906, 2.89728, 2.57099
Dipole moment mu (Debye): 3.5925
Isotropic polarizability alpha (Bohr^3): 40.56
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 448.7393
Zero-point vibrational energy (Hartree): 0.05503
Internal energy at 0 K (Hartree): -208.842347
Internal energy at 298.15 K (Hartree): -208.837159
Enthalpy at 298.15 K (Hartree): -208.836215
Free energy at 298.15 K (Hartree): -208.87023
Heat capacity at 298.15 K (cal/mol K): 17.258
Atomization energy at 0 K (kcal/mol): -860.050657711
Atomization energy at 298.15 K (kcal/mol): -863.906073007
Atomization enthalpy at 298.15 K (kcal/mol): -868.054535006
Atomization free energy at 298.15 K (kcal/mol): -811.547349556