Molecule SMILES: NC(CC#C)(C#C)C#N
Rotational constants A, B, C (GHz): 2.46364, 1.23915, 1.03164
Dipole moment mu (Debye): 4.2998
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1189.3594
Zero-point vibrational energy (Hartree): 0.10906
Internal energy at 0 K (Hartree): -379.593345
Internal energy at 298.15 K (Hartree): -379.583479
Enthalpy at 298.15 K (Hartree): -379.582535
Free energy at 298.15 K (Hartree): -379.627967
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1566.627046729
Atomization energy at 298.15 K (kcal/mol): -1573.7687266581
Atomization enthalpy at 298.15 K (kcal/mol): -1582.065650656
Atomization free energy at 298.15 K (kcal/mol): -1465.479498528