Molecule SMILES: CN1C2C1C(C#N)C2N
Rotational constants A, B, C (GHz): 2.99169, 1.28594, 1.06628
Dipole moment mu (Debye): 3.0528
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1159.6744
Zero-point vibrational energy (Hartree): 0.148126
Internal energy at 0 K (Hartree): -398.083483
Internal energy at 298.15 K (Hartree): -398.074797
Enthalpy at 298.15 K (Hartree): -398.073853
Free energy at 298.15 K (Hartree): -398.116679
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1724.903641799
Atomization energy at 298.15 K (kcal/mol): -1735.450813071
Atomization enthalpy at 298.15 K (kcal/mol): -1745.526725084
Atomization free energy at 298.15 K (kcal/mol): -1602.496716187