Molecule SMILES: CC1CC2(OCC12)C#N
Rotational constants A, B, C (GHz): 3.25525, 1.29301, 1.09676
Dipole moment mu (Debye): 4.7944
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1140.7224
Zero-point vibrational energy (Hartree): 0.147749
Internal energy at 0 K (Hartree): -401.929386
Internal energy at 298.15 K (Hartree): -401.921114
Enthalpy at 298.15 K (Hartree): -401.92017
Free energy at 298.15 K (Hartree): -401.96258
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1789.0814972651
Atomization energy at 298.15 K (kcal/mol): -1799.889084772
Atomization enthalpy at 298.15 K (kcal/mol): -1809.964996785
Atomization free energy at 298.15 K (kcal/mol): -1667.033506801