Molecule SMILES: COC1CCC1C#N
Rotational constants A, B, C (GHz): 2.92746, 1.7294, 1.24026
Dipole moment mu (Debye): 5
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1003.6954
Zero-point vibrational energy (Hartree): 0.141934
Internal energy at 0 K (Hartree): -363.855482
Internal energy at 298.15 K (Hartree): -363.847241
Enthalpy at 298.15 K (Hartree): -363.846297
Free energy at 298.15 K (Hartree): -363.888631
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1646.554123077
Atomization energy at 298.15 K (kcal/mol): -1656.49198311
Atomization enthalpy at 298.15 K (kcal/mol): -1665.975526627
Atomization free energy at 298.15 K (kcal/mol): -1533.605013113