Molecule SMILES: CN=C1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 1.98469, 1.84923, 1.09231
Dipole moment mu (Debye): 2.0236
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1103.1359
Zero-point vibrational energy (Hartree): 0.124083
Internal energy at 0 K (Hartree): -396.891054
Internal energy at 298.15 K (Hartree): -396.882756
Enthalpy at 298.15 K (Hartree): -396.881812
Free energy at 298.15 K (Hartree): -396.92425
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1604.495332352
Atomization energy at 298.15 K (kcal/mol): -1613.508871628
Atomization enthalpy at 298.15 K (kcal/mol): -1622.398791631
Atomization free energy at 298.15 K (kcal/mol): -1495.459368512