Molecule SMILES: CC1CC2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.33634, 1.70235, 1.18828
Dipole moment mu (Debye): 4.3541
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1068.9566
Zero-point vibrational energy (Hartree): 0.147947
Internal energy at 0 K (Hartree): -401.923572
Internal energy at 298.15 K (Hartree): -401.915397
Enthalpy at 298.15 K (Hartree): -401.914453
Free energy at 298.15 K (Hartree): -401.956919
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1785.433159939
Atomization energy at 298.15 K (kcal/mol): -1796.301615819
Atomization enthalpy at 298.15 K (kcal/mol): -1806.377527832
Atomization free energy at 298.15 K (kcal/mol): -1663.4811783521