Molecule SMILES: N=C1C=CC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.95826, 1.27907, 1.14037
Dipole moment mu (Debye): 5.0029
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1047.442
Zero-point vibrational energy (Hartree): 0.10241
Internal energy at 0 K (Hartree): -395.721769
Internal energy at 298.15 K (Hartree): -395.714684
Enthalpy at 298.15 K (Hartree): -395.71374
Free energy at 298.15 K (Hartree): -395.753343
Heat capacity at 298.15 K (cal/mol K): 27.167
Atomization energy at 0 K (kcal/mol): -1498.610091201
Atomization energy at 298.15 K (kcal/mol): -1506.607693406
Atomization enthalpy at 298.15 K (kcal/mol): -1514.311621399
Atomization free energy at 298.15 K (kcal/mol): -1401.927269535