Molecule SMILES: OC1C2CC1(O)C1CN21
Rotational constants A, B, C (GHz): 2.64479, 1.77274, 1.48208
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 945.8557
Zero-point vibrational energy (Hartree): 0.148622
Internal energy at 0 K (Hartree): -439.012431
Internal energy at 298.15 K (Hartree): -439.00497
Enthalpy at 298.15 K (Hartree): -439.004026
Free energy at 298.15 K (Hartree): -439.043678
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1704.5171294071
Atomization energy at 298.15 K (kcal/mol): -1715.8329992041
Atomization enthalpy at 298.15 K (kcal/mol): -1725.908911217
Atomization free energy at 298.15 K (kcal/mol): -1580.9913552481