Molecule SMILES: CCN1C2CC3(CN3)C12
Rotational constants A, B, C (GHz): 3.35651, 1.17177, 1.07067
Dipole moment mu (Debye): 2.0723
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1239.1337
Zero-point vibrational energy (Hartree): 0.182835
Internal energy at 0 K (Hartree): -383.192149
Internal energy at 298.15 K (Hartree): -383.18354
Enthalpy at 298.15 K (Hartree): -383.182596
Free energy at 298.15 K (Hartree): -383.2256
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1941.354086223
Atomization energy at 298.15 K (kcal/mol): -1954.6158614291
Atomization enthalpy at 298.15 K (kcal/mol): -1966.470761457
Atomization free energy at 298.15 K (kcal/mol): -1799.358839667