Molecule SMILES: Cc1c([nH]cn1)OC
Rotational constants A, B, C (GHz): 3.17332, 1.97187, 1.31177
Dipole moment mu (Debye): 3.4962
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 934.7172
Zero-point vibrational energy (Hartree): 0.130749
Internal energy at 0 K (Hartree): -379.950248
Internal energy at 298.15 K (Hartree): -379.942033
Enthalpy at 298.15 K (Hartree): -379.941089
Free energy at 298.15 K (Hartree): -379.983569
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1557.416469627
Atomization energy at 298.15 K (kcal/mol): -1566.481464641
Atomization enthalpy at 298.15 K (kcal/mol): -1575.372012153
Atomization free energy at 298.15 K (kcal/mol): -1450.9526651781