Molecule SMILES: CC1C2NC2(C#N)C1N
Rotational constants A, B, C (GHz): 3.19809, 1.24401, 1.06264
Dipole moment mu (Debye): 2.685
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1166.4569
Zero-point vibrational energy (Hartree): 0.148736
Internal energy at 0 K (Hartree): -398.09744
Internal energy at 298.15 K (Hartree): -398.088735
Enthalpy at 298.15 K (Hartree): -398.087791
Free energy at 298.15 K (Hartree): -398.130574
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -1733.661784912
Atomization energy at 298.15 K (kcal/mol): -1744.197033513
Atomization enthalpy at 298.15 K (kcal/mol): -1754.272945526
Atomization free energy at 298.15 K (kcal/mol): -1611.2159537421