Molecule SMILES: CN1C2CN3CC1(C)C23
Rotational constants A, B, C (GHz): 2.39543, 1.98327, 1.48934
Dipole moment mu (Debye): 1.2159
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 994.9074
Zero-point vibrational energy (Hartree): 0.183275
Internal energy at 0 K (Hartree): -383.197828
Internal energy at 298.15 K (Hartree): -383.18979
Enthalpy at 298.15 K (Hartree): -383.188846
Free energy at 298.15 K (Hartree): -383.229744
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1944.917709834
Atomization energy at 298.15 K (kcal/mol): -1958.537792679
Atomization enthalpy at 298.15 K (kcal/mol): -1970.392692707
Atomization free energy at 298.15 K (kcal/mol): -1801.959236963