Molecule SMILES: OC1CC2(CN2)C1O
Rotational constants A, B, C (GHz): 3.33427, 1.92005, 1.55591
Dipole moment mu (Debye): 2.8049
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 861.2866
Zero-point vibrational energy (Hartree): 0.142738
Internal energy at 0 K (Hartree): -400.954299
Internal energy at 298.15 K (Hartree): -400.946895
Enthalpy at 298.15 K (Hartree): -400.945951
Free energy at 298.15 K (Hartree): -400.985946
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1571.8868271671
Atomization energy at 298.15 K (kcal/mol): -1582.3492847241
Atomization enthalpy at 298.15 K (kcal/mol): -1591.832828241
Atomization free energy at 298.15 K (kcal/mol): -1457.7391750131