Molecule SMILES: C1C(CN1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.5153, 2.17961, 1.41974
Dipole moment mu (Debye): 4.7663
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 864.7466
Zero-point vibrational energy (Hartree): 0.096677
Internal energy at 0 K (Hartree): -357.630714
Internal energy at 298.15 K (Hartree): -357.623424
Enthalpy at 298.15 K (Hartree): -357.62248
Free energy at 298.15 K (Hartree): -357.662487
Heat capacity at 298.15 K (cal/mol K): 25.845
Atomization energy at 0 K (kcal/mol): -1345.320310154
Atomization energy at 298.15 K (kcal/mol): -1352.300092761
Atomization enthalpy at 298.15 K (kcal/mol): -1359.411652258
Atomization free energy at 298.15 K (kcal/mol): -1257.889481184