Molecule SMILES: c1cc(nc(c1N)F)N
Rotational constants A, B, C (GHz): 3.1412, 1.38561, 0.96347
Dipole moment mu (Debye): 3.1843
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1138.6526
Zero-point vibrational energy (Hartree): 0.114277
Internal energy at 0 K (Hartree): -458.161687
Internal energy at 298.15 K (Hartree): -458.153867
Enthalpy at 298.15 K (Hartree): -458.152923
Free energy at 298.15 K (Hartree): -458.193613
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1541.084292884
Atomization energy at 298.15 K (kcal/mol): -1549.508601209
Atomization enthalpy at 298.15 K (kcal/mol): -1557.805525207
Atomization free energy at 298.15 K (kcal/mol): -1437.768073579