Molecule SMILES: CC1(O)C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.83696, 1.322, 1.1165
Dipole moment mu (Debye): 4.2644
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1127.7466
Zero-point vibrational energy (Hartree): 0.146886
Internal energy at 0 K (Hartree): -401.929643
Internal energy at 298.15 K (Hartree): -401.921027
Enthalpy at 298.15 K (Hartree): -401.920083
Free energy at 298.15 K (Hartree): -401.962527
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1789.2427670781
Atomization energy at 298.15 K (kcal/mol): -1799.834491489
Atomization enthalpy at 298.15 K (kcal/mol): -1809.910403502
Atomization free energy at 298.15 K (kcal/mol): -1667.0002488241