Molecule SMILES: CC1COCCC2CN12
Rotational constants A, B, C (GHz): 2.14317, 1.83729, 1.26498
Dipole moment mu (Debye): 0.8236
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1093.2668
Zero-point vibrational energy (Hartree): 0.196156
Internal energy at 0 K (Hartree): -404.318747
Internal energy at 298.15 K (Hartree): -404.310484
Enthalpy at 298.15 K (Hartree): -404.30954
Free energy at 298.15 K (Hartree): -404.350972
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -2032.723789186
Atomization energy at 298.15 K (kcal/mol): -2047.09123525
Atomization enthalpy at 298.15 K (kcal/mol): -2059.539131283
Atomization free energy at 298.15 K (kcal/mol): -1883.325818957