Molecule SMILES: CN1CC2NCC12C#N
Rotational constants A, B, C (GHz): 2.23724, 1.76852, 1.24012
Dipole moment mu (Debye): 2.682
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1056.6208
Zero-point vibrational energy (Hartree): 0.148296
Internal energy at 0 K (Hartree): -398.081271
Internal energy at 298.15 K (Hartree): -398.072903
Enthalpy at 298.15 K (Hartree): -398.071959
Free energy at 298.15 K (Hartree): -398.114121
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1723.515591891
Atomization energy at 298.15 K (kcal/mol): -1734.262311025
Atomization enthalpy at 298.15 K (kcal/mol): -1744.338223038
Atomization free energy at 298.15 K (kcal/mol): -1600.891548165