Molecule SMILES: CCn1cc(nc1C)O
Rotational constants A, B, C (GHz): 2.68668, 1.25658, 0.92151
Dipole moment mu (Debye): 3.2225
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1296.3729
Zero-point vibrational energy (Hartree): 0.15942
Internal energy at 0 K (Hartree): -419.260341
Internal energy at 298.15 K (Hartree): -419.250987
Enthalpy at 298.15 K (Hartree): -419.250043
Free energy at 298.15 K (Hartree): -419.29485
Heat capacity at 298.15 K (cal/mol K): 34.291
Atomization energy at 0 K (kcal/mol): -1847.811947102
Atomization energy at 298.15 K (kcal/mol): -1858.828495106
Atomization enthalpy at 298.15 K (kcal/mol): -1869.497403124
Atomization free energy at 298.15 K (kcal/mol): -1719.595543168