Molecule SMILES: CC1CC(O)C2(C)CN12
Rotational constants A, B, C (GHz): 2.47209, 1.48062, 1.12131
Dipole moment mu (Debye): 2.0159
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1189.7062
Zero-point vibrational energy (Hartree): 0.193966
Internal energy at 0 K (Hartree): -404.340336
Internal energy at 298.15 K (Hartree): -404.33105
Enthalpy at 298.15 K (Hartree): -404.330106
Free energy at 298.15 K (Hartree): -404.373668
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -2046.271080987
Atomization energy at 298.15 K (kcal/mol): -2059.996585344
Atomization enthalpy at 298.15 K (kcal/mol): -2072.444481377
Atomization free energy at 298.15 K (kcal/mol): -1897.567763221