Molecule SMILES: N=C1CC(N1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.44236, 1.39831, 1.03276
Dipole moment mu (Debye): 2.4814
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1114.4202
Zero-point vibrational energy (Hartree): 0.088974
Internal energy at 0 K (Hartree): -411.789013
Internal energy at 298.15 K (Hartree): -411.78087
Enthalpy at 298.15 K (Hartree): -411.779926
Free energy at 298.15 K (Hartree): -411.822091
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1392.202135053
Atomization energy at 298.15 K (kcal/mol): -1398.646652483
Atomization enthalpy at 298.15 K (kcal/mol): -1405.757584471
Atomization free energy at 298.15 K (kcal/mol): -1302.84046089