Molecule SMILES: COc1cnno1
Rotational constants A, B, C (GHz): 8.25599, 2.12778, 1.71015
Dipole moment mu (Debye): 3.8297
Isotropic polarizability alpha (Bohr^3): 50.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 674.1919
Zero-point vibrational energy (Hartree): 0.077415
Internal energy at 0 K (Hartree): -376.539208
Internal energy at 298.15 K (Hartree): -376.532781
Enthalpy at 298.15 K (Hartree): -376.531837
Free energy at 298.15 K (Hartree): -376.569756
Heat capacity at 298.15 K (cal/mol K): 21.71
Atomization energy at 0 K (kcal/mol): -1067.34260828
Atomization energy at 298.15 K (kcal/mol): -1073.085570648
Atomization enthalpy at 298.15 K (kcal/mol): -1079.011765644
Atomization free energy at 298.15 K (kcal/mol): -994.751739651