Molecule SMILES: c1c(nc(nc1O)F)N
Rotational constants A, B, C (GHz): 2.01517, 1.87565, 0.97175
Dipole moment mu (Debye): 3.3873
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1088.1364
Zero-point vibrational energy (Hartree): 0.091
Internal energy at 0 K (Hartree): -494.119873
Internal energy at 298.15 K (Hartree): -494.112678
Enthalpy at 298.15 K (Hartree): -494.111734
Free energy at 298.15 K (Hartree): -494.15143
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1378.512398709
Atomization energy at 298.15 K (kcal/mol): -1385.551167162
Atomization enthalpy at 298.15 K (kcal/mol): -1392.66209915
Atomization free energy at 298.15 K (kcal/mol): -1288.079566683