Molecule SMILES: c1c(c(cnc1F)N)N
Rotational constants A, B, C (GHz): 3.22797, 1.32403, 0.94197
Dipole moment mu (Debye): 4.6066
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1143.909
Zero-point vibrational energy (Hartree): 0.114908
Internal energy at 0 K (Hartree): -458.158242
Internal energy at 298.15 K (Hartree): -458.150665
Enthalpy at 298.15 K (Hartree): -458.14972
Free energy at 298.15 K (Hartree): -458.190003
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1538.922524379
Atomization energy at 298.15 K (kcal/mol): -1547.499317391
Atomization enthalpy at 298.15 K (kcal/mol): -1555.79561388
Atomization free energy at 298.15 K (kcal/mol): -1435.502766089