Molecule SMILES: c1c(nc(nc1F)N)N
Rotational constants A, B, C (GHz): 2.04598, 1.82829, 0.96626
Dipole moment mu (Debye): 3.2176
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1110.937
Zero-point vibrational energy (Hartree): 0.102915
Internal energy at 0 K (Hartree): -474.240489
Internal energy at 298.15 K (Hartree): -474.232863
Enthalpy at 298.15 K (Hartree): -474.231919
Free energy at 298.15 K (Hartree): -474.272278
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1441.929085758
Atomization energy at 298.15 K (kcal/mol): -1449.585950576
Atomization enthalpy at 298.15 K (kcal/mol): -1457.289878569
Atomization free energy at 298.15 K (kcal/mol): -1344.904271687