Molecule SMILES: c1c(nc(c(n1)N)N)F
Rotational constants A, B, C (GHz): 3.20183, 1.40364, 0.97882
Dipole moment mu (Debye): 3.1988
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1095.7343
Zero-point vibrational energy (Hartree): 0.103134
Internal energy at 0 K (Hartree): -474.215721
Internal energy at 298.15 K (Hartree): -474.208379
Enthalpy at 298.15 K (Hartree): -474.207435
Free energy at 298.15 K (Hartree): -474.247293
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1426.386942846
Atomization energy at 298.15 K (kcal/mol): -1434.22202022
Atomization enthalpy at 298.15 K (kcal/mol): -1441.925948213
Atomization free energy at 298.15 K (kcal/mol): -1329.225959322