Molecule SMILES: CCn1cc(nc1)OC
Rotational constants A, B, C (GHz): 5.0704, 0.88107, 0.79918
Dipole moment mu (Debye): 2.9473
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1484.2312
Zero-point vibrational energy (Hartree): 0.159768
Internal energy at 0 K (Hartree): -419.239889
Internal energy at 298.15 K (Hartree): -419.230631
Enthalpy at 298.15 K (Hartree): -419.229687
Free energy at 298.15 K (Hartree): -419.274809
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1834.978133034
Atomization energy at 298.15 K (kcal/mol): -1846.0549219021
Atomization enthalpy at 298.15 K (kcal/mol): -1856.72382992
Atomization free energy at 298.15 K (kcal/mol): -1707.019635299