Molecule SMILES: NC12CC1(NC2)C#N
Rotational constants A, B, C (GHz): 3.23715, 1.87207, 1.51734
Dipole moment mu (Debye): 5.1219
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 862.9417
Zero-point vibrational energy (Hartree): 0.120274
Internal energy at 0 K (Hartree): -358.80137
Internal energy at 298.15 K (Hartree): -358.794046
Enthalpy at 298.15 K (Hartree): -358.793101
Free energy at 298.15 K (Hartree): -358.832706
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1452.065866144
Atomization energy at 298.15 K (kcal/mol): -1460.801418933
Atomization enthalpy at 298.15 K (kcal/mol): -1469.098342931
Atomization free energy at 298.15 K (kcal/mol): -1350.989853969