Molecule SMILES: CC1CC23CN(C2)C13C
Rotational constants A, B, C (GHz): 2.53921, 1.64635, 1.41829
Dipole moment mu (Debye): 1.9117
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1065.1367
Zero-point vibrational energy (Hartree): 0.194134
Internal energy at 0 K (Hartree): -367.057201
Internal energy at 298.15 K (Hartree): -367.048808
Enthalpy at 298.15 K (Hartree): -367.047864
Free energy at 298.15 K (Hartree): -367.089376
Heat capacity at 298.15 K (cal/mol K): 34.309
Atomization energy at 0 K (kcal/mol): -2005.2771730351
Atomization energy at 298.15 K (kcal/mol): -2019.5636704381
Atomization enthalpy at 298.15 K (kcal/mol): -2032.011566471
Atomization free energy at 298.15 K (kcal/mol): -1856.1038510281