Molecule SMILES: CC12CCC3(CN3)C1N2
Rotational constants A, B, C (GHz): 3.28162, 1.27942, 1.17015
Dipole moment mu (Debye): 2.9417
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1161.1716
Zero-point vibrational energy (Hartree): 0.184598
Internal energy at 0 K (Hartree): -383.239504
Internal energy at 298.15 K (Hartree): -383.231325
Enthalpy at 298.15 K (Hartree): -383.230381
Free energy at 298.15 K (Hartree): -383.271811
Heat capacity at 298.15 K (cal/mol K): 32.915
Atomization energy at 0 K (kcal/mol): -1971.0697749181
Atomization energy at 298.15 K (kcal/mol): -1984.6013789941
Atomization enthalpy at 298.15 K (kcal/mol): -1996.456279022
Atomization free energy at 298.15 K (kcal/mol): -1828.3566580661