Molecule SMILES: COC1CC11CC(=O)N1
Rotational constants A, B, C (GHz): 3.27409, 1.03983, 0.90706
Dipole moment mu (Debye): 3.2656
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1309.6726
Zero-point vibrational energy (Hartree): 0.145755
Internal energy at 0 K (Hartree): -439.071269
Internal energy at 298.15 K (Hartree): -439.062197
Enthalpy at 298.15 K (Hartree): -439.061253
Free energy at 298.15 K (Hartree): -439.105641
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1741.4385039491
Atomization energy at 298.15 K (kcal/mol): -1751.7434567471
Atomization enthalpy at 298.15 K (kcal/mol): -1761.81936876
Atomization free energy at 298.15 K (kcal/mol): -1619.8736954151