Molecule SMILES: CC12CN3C(CCC1)C23
Rotational constants A, B, C (GHz): 2.51109, 1.86088, 1.37222
Dipole moment mu (Debye): 1.8469
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1039.2816
Zero-point vibrational energy (Hartree): 0.197147
Internal energy at 0 K (Hartree): -367.187108
Internal energy at 298.15 K (Hartree): -367.179418
Enthalpy at 298.15 K (Hartree): -367.178474
Free energy at 298.15 K (Hartree): -367.218615
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -2086.794984698
Atomization energy at 298.15 K (kcal/mol): -2101.5226209281
Atomization enthalpy at 298.15 K (kcal/mol): -2113.970516961
Atomization free energy at 298.15 K (kcal/mol): -1937.202486679