Molecule SMILES: CC1CC23CN4C2CC134
Rotational constants A, B, C (GHz): 3.01517, 1.68044, 1.52435
Dipole moment mu (Debye): 2.0505
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 980.2505
Zero-point vibrational energy (Hartree): 0.171112
Internal energy at 0 K (Hartree): -365.839685
Internal energy at 298.15 K (Hartree): -365.832244
Enthalpy at 298.15 K (Hartree): -365.8313
Free energy at 298.15 K (Hartree): -365.870955
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1869.126545305
Atomization energy at 298.15 K (kcal/mol): -1882.2333257881
Atomization enthalpy at 298.15 K (kcal/mol): -1893.495229811
Atomization free energy at 298.15 K (kcal/mol): -1732.756289425