Molecule SMILES: CN1CC2(NCC12)C#N
Rotational constants A, B, C (GHz): 2.72073, 1.40333, 1.11188
Dipole moment mu (Debye): 3.0208
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1135.822
Zero-point vibrational energy (Hartree): 0.148266
Internal energy at 0 K (Hartree): -398.082152
Internal energy at 298.15 K (Hartree): -398.073815
Enthalpy at 298.15 K (Hartree): -398.07287
Free energy at 298.15 K (Hartree): -398.115069
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1724.06842732
Atomization energy at 298.15 K (kcal/mol): -1734.8345992331
Atomization enthalpy at 298.15 K (kcal/mol): -1744.909883737
Atomization free energy at 298.15 K (kcal/mol): -1601.486426697