Molecule SMILES: CC1CC(C)(O1)C1CN1
Rotational constants A, B, C (GHz): 2.88211, 1.23152, 1.07148
Dipole moment mu (Debye): 2.0606
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1251.8501
Zero-point vibrational energy (Hartree): 0.193516
Internal energy at 0 K (Hartree): -404.318618
Internal energy at 298.15 K (Hartree): -404.309191
Enthalpy at 298.15 K (Hartree): -404.308247
Free energy at 298.15 K (Hartree): -404.352747
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -2032.6428405251
Atomization energy at 298.15 K (kcal/mol): -2046.2798661131
Atomization enthalpy at 298.15 K (kcal/mol): -2058.727762146
Atomization free energy at 298.15 K (kcal/mol): -1884.4396474321