Molecule SMILES: CC#CC(N)C#CC#N
Rotational constants A, B, C (GHz): 2.69675, 0.68756, 0.56454
Dipole moment mu (Debye): 4.2094
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1881.6917
Zero-point vibrational energy (Hartree): 0.110973
Internal energy at 0 K (Hartree): -379.619413
Internal energy at 298.15 K (Hartree): -379.609195
Enthalpy at 298.15 K (Hartree): -379.608251
Free energy at 298.15 K (Hartree): -379.657095
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1582.984951341
Atomization energy at 298.15 K (kcal/mol): -1589.9057481021
Atomization enthalpy at 298.15 K (kcal/mol): -1598.2026721
Atomization free energy at 298.15 K (kcal/mol): -1483.7575806801