Molecule SMILES: Cc1cc(nc(n1)O)F
Rotational constants A, B, C (GHz): 2.02774, 1.79634, 0.95814
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1130.299
Zero-point vibrational energy (Hartree): 0.101345
Internal energy at 0 K (Hartree): -478.055827
Internal energy at 298.15 K (Hartree): -478.04827
Enthalpy at 298.15 K (Hartree): -478.047325
Free energy at 298.15 K (Hartree): -478.088405
Heat capacity at 298.15 K (cal/mol K): 27.922
Atomization energy at 0 K (kcal/mol): -1486.9271286391
Atomization energy at 298.15 K (kcal/mol): -1494.6279190871
Atomization enthalpy at 298.15 K (kcal/mol): -1502.3312195711
Atomization free energy at 298.15 K (kcal/mol): -1390.7576093351