Molecule SMILES: c1cnc(c(c1F)N)N
Rotational constants A, B, C (GHz): 2.39077, 1.81027, 1.0336
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1062.2435
Zero-point vibrational energy (Hartree): 0.114972
Internal energy at 0 K (Hartree): -458.157446
Internal energy at 298.15 K (Hartree): -458.149865
Enthalpy at 298.15 K (Hartree): -458.148921
Free energy at 298.15 K (Hartree): -458.189142
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1538.423027215
Atomization energy at 298.15 K (kcal/mol): -1546.997310191
Atomization enthalpy at 298.15 K (kcal/mol): -1555.294234189
Atomization free energy at 298.15 K (kcal/mol): -1434.96248084