Molecule SMILES: C1CC1C1(CO1)C1CN1
Rotational constants A, B, C (GHz): 2.97477, 1.33542, 1.08221
Dipole moment mu (Debye): 2.0764
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1176.3888
Zero-point vibrational energy (Hartree): 0.171263
Internal energy at 0 K (Hartree): -403.08239
Internal energy at 298.15 K (Hartree): -403.073838
Enthalpy at 298.15 K (Hartree): -403.072894
Free energy at 298.15 K (Hartree): -403.116042
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1884.750264387
Atomization energy at 298.15 K (kcal/mol): -1897.1592548621
Atomization enthalpy at 298.15 K (kcal/mol): -1908.421158885
Atomization free energy at 298.15 K (kcal/mol): -1749.6187112731