Molecule SMILES: CC1(CN1C2CC2)C
Rotational constants A, B, C (GHz): 3.75256, 1.33024, 1.2731
Dipole moment mu (Debye): 1.1335
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1103.7353
Zero-point vibrational energy (Hartree): 0.187227
Internal energy at 0 K (Hartree): -329.089652
Internal energy at 298.15 K (Hartree): -329.080797
Enthalpy at 298.15 K (Hartree): -329.079852
Free energy at 298.15 K (Hartree): -329.122761
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1929.488518542
Atomization energy at 298.15 K (kcal/mol): -1942.5959265341
Atomization enthalpy at 298.15 K (kcal/mol): -1954.450826562
Atomization free energy at 298.15 K (kcal/mol): -1790.0284083461