Molecule SMILES: Cc1c(cc([nH]1)N)OC
Rotational constants A, B, C (GHz): 2.3682, 1.33889, 0.86801
Dipole moment mu (Debye): 1.6124
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1337.674
Zero-point vibrational energy (Hartree): 0.15873
Internal energy at 0 K (Hartree): -419.230259
Internal energy at 298.15 K (Hartree): -419.220124
Enthalpy at 298.15 K (Hartree): -419.21918
Free energy at 298.15 K (Hartree): -419.265993
Heat capacity at 298.15 K (cal/mol K): 35.84
Atomization energy at 0 K (kcal/mol): -1828.935221364
Atomization energy at 298.15 K (kcal/mol): -1839.461684839
Atomization enthalpy at 298.15 K (kcal/mol): -1850.130592857
Atomization free energy at 298.15 K (kcal/mol): -1701.4875159551