Molecule SMILES: CC1=C2CN3C(C1)C23C
Rotational constants A, B, C (GHz): 3.10366, 1.51173, 1.35355
Dipole moment mu (Debye): 1.3191
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1061.4728
Zero-point vibrational energy (Hartree): 0.169942
Internal energy at 0 K (Hartree): -365.906725
Internal energy at 298.15 K (Hartree): -365.898353
Enthalpy at 298.15 K (Hartree): -365.897409
Free energy at 298.15 K (Hartree): -365.9391
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -1911.194748665
Atomization energy at 298.15 K (kcal/mol): -1923.717318269
Atomization enthalpy at 298.15 K (kcal/mol): -1934.979222292
Atomization free energy at 298.15 K (kcal/mol): -1775.51789023