Molecule SMILES: NC1CN2CCC12C#N
Rotational constants A, B, C (GHz): 2.15725, 1.65269, 1.28218
Dipole moment mu (Debye): 5.5247
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1065.0207
Zero-point vibrational energy (Hartree): 0.149073
Internal energy at 0 K (Hartree): -398.086896
Internal energy at 298.15 K (Hartree): -398.078489
Enthalpy at 298.15 K (Hartree): -398.077545
Free energy at 298.15 K (Hartree): -398.120129
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1727.045330016
Atomization energy at 298.15 K (kcal/mol): -1737.767576299
Atomization enthalpy at 298.15 K (kcal/mol): -1747.843488312
Atomization free energy at 298.15 K (kcal/mol): -1604.661622237