Molecule SMILES: CC1C2COCC(C)N12
Rotational constants A, B, C (GHz): 1.94724, 1.87624, 1.27773
Dipole moment mu (Debye): 1.5754
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1112.0867
Zero-point vibrational energy (Hartree): 0.195372
Internal energy at 0 K (Hartree): -404.318994
Internal energy at 298.15 K (Hartree): -404.310269
Enthalpy at 298.15 K (Hartree): -404.309325
Free energy at 298.15 K (Hartree): -404.35183
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -2032.878783909
Atomization energy at 298.15 K (kcal/mol): -2046.956320815
Atomization enthalpy at 298.15 K (kcal/mol): -2059.404216848
Atomization free energy at 298.15 K (kcal/mol): -1883.864221679