Molecule SMILES: c1c(cnc(n1)F)F
Rotational constants A, B, C (GHz): 6.08199, 1.52858, 1.22156
Dipole moment mu (Debye): 2.2765
Isotropic polarizability alpha (Bohr^3): 50.76
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 832.2418
Zero-point vibrational energy (Hartree): 0.061003
Internal energy at 0 K (Hartree): -462.759068
Internal energy at 298.15 K (Hartree): -462.753481
Enthalpy at 298.15 K (Hartree): -462.752537
Free energy at 298.15 K (Hartree): -462.789048
Heat capacity at 298.15 K (cal/mol K): 20.654
Atomization energy at 0 K (kcal/mol): -1108.339026268
Atomization energy at 298.15 K (kcal/mol): -1113.7211709611
Atomization enthalpy at 298.15 K (kcal/mol): -1119.053742443
Atomization free energy at 298.15 K (kcal/mol): -1039.810023396