Molecule SMILES: CC1(CC1)CN=COC
Rotational constants A, B, C (GHz): 3.13057, 0.82496, 0.7886
Dipole moment mu (Debye): 2.8564
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1597.3543
Zero-point vibrational energy (Hartree): 0.191887
Internal energy at 0 K (Hartree): -404.327243
Internal energy at 298.15 K (Hartree): -404.31667
Enthalpy at 298.15 K (Hartree): -404.315725
Free energy at 298.15 K (Hartree): -404.363626
Heat capacity at 298.15 K (cal/mol K): 37.657
Atomization energy at 0 K (kcal/mol): -2038.05510565
Atomization energy at 298.15 K (kcal/mol): -2050.973005924
Atomization enthalpy at 298.15 K (kcal/mol): -2063.420274448
Atomization free energy at 298.15 K (kcal/mol): -1891.266317843