Molecule SMILES: C1CC11OCC11CN1
Rotational constants A, B, C (GHz): 3.23752, 2.06484, 1.58048
Dipole moment mu (Debye): 1.7831
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 857.3432
Zero-point vibrational energy (Hartree): 0.142054
Internal energy at 0 K (Hartree): -363.791552
Internal energy at 298.15 K (Hartree): -363.784344
Enthalpy at 298.15 K (Hartree): -363.7834
Free energy at 298.15 K (Hartree): -363.822971
Heat capacity at 298.15 K (cal/mol K): 27.898
Atomization energy at 0 K (kcal/mol): -1606.4374727071
Atomization energy at 298.15 K (kcal/mol): -1617.023549537
Atomization enthalpy at 298.15 K (kcal/mol): -1626.507093054
Atomization free energy at 298.15 K (kcal/mol): -1492.402772173