Molecule SMILES: NC1C2CNC12C#N
Rotational constants A, B, C (GHz): 3.50662, 1.77289, 1.46341
Dipole moment mu (Debye): 3.0219
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 874.9834
Zero-point vibrational energy (Hartree): 0.120896
Internal energy at 0 K (Hartree): -358.796942
Internal energy at 298.15 K (Hartree): -358.789697
Enthalpy at 298.15 K (Hartree): -358.788752
Free energy at 298.15 K (Hartree): -358.828257
Heat capacity at 298.15 K (cal/mol K): 27.349
Atomization energy at 0 K (kcal/mol): -1449.287256292
Atomization energy at 298.15 K (kcal/mol): -1458.072382292
Atomization enthalpy at 298.15 K (kcal/mol): -1466.36930629
Atomization free energy at 298.15 K (kcal/mol): -1348.198066428