Molecule SMILES: CC1C2C3NC3(C)CN12
Rotational constants A, B, C (GHz): 2.75452, 1.55107, 1.35254
Dipole moment mu (Debye): 1.6529
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1063.9928
Zero-point vibrational energy (Hartree): 0.184221
Internal energy at 0 K (Hartree): -383.233811
Internal energy at 298.15 K (Hartree): -383.225584
Enthalpy at 298.15 K (Hartree): -383.224639
Free energy at 298.15 K (Hartree): -383.266009
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1967.497366181
Atomization energy at 298.15 K (kcal/mol): -1980.9988498251
Atomization enthalpy at 298.15 K (kcal/mol): -1992.853122344
Atomization free energy at 298.15 K (kcal/mol): -1824.715850848