Molecule SMILES: CC1OC2CC12CC#N
Rotational constants A, B, C (GHz): 2.8162, 1.24385, 1.01871
Dipole moment mu (Debye): 2.8403
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1193.6927
Zero-point vibrational energy (Hartree): 0.14663
Internal energy at 0 K (Hartree): -401.924412
Internal energy at 298.15 K (Hartree): -401.915726
Enthalpy at 298.15 K (Hartree): -401.914782
Free energy at 298.15 K (Hartree): -401.958288
Heat capacity at 298.15 K (cal/mol K): 32.163
Atomization energy at 0 K (kcal/mol): -1785.9602674991
Atomization energy at 298.15 K (kcal/mol): -1796.50806628
Atomization enthalpy at 298.15 K (kcal/mol): -1806.583978293
Atomization free energy at 298.15 K (kcal/mol): -1664.340238173