Molecule SMILES: CNc1c(non1)C#N
Rotational constants A, B, C (GHz): 2.32014, 1.56528, 0.94096
Dipole moment mu (Debye): 4.0781
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1150.9359
Zero-point vibrational energy (Hartree): 0.089356
Internal energy at 0 K (Hartree): -448.88964
Internal energy at 298.15 K (Hartree): -448.881499
Enthalpy at 298.15 K (Hartree): -448.880555
Free energy at 298.15 K (Hartree): -448.922921
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1318.670630433
Atomization energy at 298.15 K (kcal/mol): -1325.115775372
Atomization enthalpy at 298.15 K (kcal/mol): -1332.22670736
Atomization free energy at 298.15 K (kcal/mol): -1229.180316925