Molecule SMILES: c1c(c(nc(n1)F)O)N
Rotational constants A, B, C (GHz): 3.27058, 1.40286, 0.98271
Dipole moment mu (Debye): 3.9897
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1074.3078
Zero-point vibrational energy (Hartree): 0.090835
Internal energy at 0 K (Hartree): -494.100913
Internal energy at 298.15 K (Hartree): -494.093709
Enthalpy at 298.15 K (Hartree): -494.092765
Free energy at 298.15 K (Hartree): -494.132471
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1366.614828069
Atomization energy at 298.15 K (kcal/mol): -1373.647948941
Atomization enthalpy at 298.15 K (kcal/mol): -1380.758880929
Atomization free energy at 298.15 K (kcal/mol): -1276.182623552