Molecule SMILES: C#CCN=CNCC#N
Rotational constants A, B, C (GHz): 7.25725, 0.5841, 0.5464
Dipole moment mu (Debye): 3.2174
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1892.5464
Zero-point vibrational energy (Hartree): 0.122386
Internal energy at 0 K (Hartree): -396.898986
Internal energy at 298.15 K (Hartree): -396.889141
Enthalpy at 298.15 K (Hartree): -396.888196
Free energy at 298.15 K (Hartree): -396.935304
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1609.47273374
Atomization energy at 298.15 K (kcal/mol): -1617.515516593
Atomization enthalpy at 298.15 K (kcal/mol): -1626.404809087
Atomization free energy at 298.15 K (kcal/mol): -1502.395852998