Molecule SMILES: c1c(cnc(c1N)N)F
Rotational constants A, B, C (GHz): 3.18048, 1.33158, 0.94147
Dipole moment mu (Debye): 3.0266
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1144.0667
Zero-point vibrational energy (Hartree): 0.114806
Internal energy at 0 K (Hartree): -458.153974
Internal energy at 298.15 K (Hartree): -458.146425
Enthalpy at 298.15 K (Hartree): -458.145481
Free energy at 298.15 K (Hartree): -458.185673
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1536.244315967
Atomization energy at 298.15 K (kcal/mol): -1544.8386792311
Atomization enthalpy at 298.15 K (kcal/mol): -1553.1356032291
Atomization free energy at 298.15 K (kcal/mol): -1432.785652119