Molecule SMILES: CC1=C2CN3C(CC1)C23
Rotational constants A, B, C (GHz): 2.70231, 1.88667, 1.36486
Dipole moment mu (Debye): 1.9118
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 999.8805
Zero-point vibrational energy (Hartree): 0.172592
Internal energy at 0 K (Hartree): -365.934861
Internal energy at 298.15 K (Hartree): -365.927359
Enthalpy at 298.15 K (Hartree): -365.926415
Free energy at 298.15 K (Hartree): -365.966284
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1928.850341889
Atomization energy at 298.15 K (kcal/mol): -1941.9188443231
Atomization enthalpy at 298.15 K (kcal/mol): -1953.180748346
Atomization free energy at 298.15 K (kcal/mol): -1792.576094886