Molecule SMILES: c1c(cnc(c1N)F)N
Rotational constants A, B, C (GHz): 3.19503, 1.34399, 0.94778
Dipole moment mu (Debye): 3.9215
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1147.9519
Zero-point vibrational energy (Hartree): 0.114186
Internal energy at 0 K (Hartree): -458.15443
Internal energy at 298.15 K (Hartree): -458.14661
Enthalpy at 298.15 K (Hartree): -458.145666
Free energy at 298.15 K (Hartree): -458.186317
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1536.530460071
Atomization energy at 298.15 K (kcal/mol): -1544.954768396
Atomization enthalpy at 298.15 K (kcal/mol): -1553.251692394
Atomization free energy at 298.15 K (kcal/mol): -1433.189767915