Molecule SMILES: CN1CC2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.48702, 1.5837, 1.14596
Dipole moment mu (Debye): 5.069
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1086.677
Zero-point vibrational energy (Hartree): 0.135788
Internal energy at 0 K (Hartree): -417.958835
Internal energy at 298.15 K (Hartree): -417.950696
Enthalpy at 298.15 K (Hartree): -417.949752
Free energy at 298.15 K (Hartree): -417.991838
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1658.9568384621
Atomization energy at 298.15 K (kcal/mol): -1668.958704413
Atomization enthalpy at 298.15 K (kcal/mol): -1678.441620421
Atomization free energy at 298.15 K (kcal/mol): -1543.166367746