Molecule SMILES: c1nc(nc(n1)F)N
Rotational constants A, B, C (GHz): 4.17823, 2.00134, 1.35318
Dipole moment mu (Debye): 3.5127
Isotropic polarizability alpha (Bohr^3): 54.44
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 797.3157
Zero-point vibrational energy (Hartree): 0.074454
Internal energy at 0 K (Hartree): -434.942747
Internal energy at 298.15 K (Hartree): -434.936448
Enthalpy at 298.15 K (Hartree): -434.935504
Free energy at 298.15 K (Hartree): -434.973364
Heat capacity at 298.15 K (cal/mol K): 22.708
Atomization energy at 0 K (kcal/mol): -1159.283971942
Atomization energy at 298.15 K (kcal/mol): -1165.107255462
Atomization enthalpy at 298.15 K (kcal/mol): -1171.032822949
Atomization free energy at 298.15 K (kcal/mol): -1084.0217975