Molecule SMILES: Cc1ccc(nc1O)F
Rotational constants A, B, C (GHz): 3.16114, 1.35284, 0.95294
Dipole moment mu (Debye): 1.8079
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1144.8766
Zero-point vibrational energy (Hartree): 0.113031
Internal energy at 0 K (Hartree): -461.997473
Internal energy at 298.15 K (Hartree): -461.989815
Enthalpy at 298.15 K (Hartree): -461.988871
Free energy at 298.15 K (Hartree): -462.02973
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1598.9136397971
Atomization energy at 298.15 K (kcal/mol): -1607.4402320891
Atomization enthalpy at 298.15 K (kcal/mol): -1615.7371560871
Atomization free energy at 298.15 K (kcal/mol): -1496.165316137