Molecule SMILES: COC1CCC(O1)C#N
Rotational constants A, B, C (GHz): 3.78875, 1.03689, 0.92232
Dipole moment mu (Debye): 3.7969
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1286.7631
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -439.101893
Internal energy at 298.15 K (Hartree): -439.093093
Enthalpy at 298.15 K (Hartree): -439.092148
Free energy at 298.15 K (Hartree): -439.136132
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1760.6553395651
Atomization energy at 298.15 K (kcal/mol): -1771.130974811
Atomization enthalpy at 298.15 K (kcal/mol): -1781.206259315
Atomization free energy at 298.15 K (kcal/mol): -1639.0070723341