Molecule SMILES: c1cnc(c(c1F)F)F
Rotational constants A, B, C (GHz): 2.40074, 1.7856, 1.02399
Dipole moment mu (Debye): 2.3612
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 991.8445
Zero-point vibrational energy (Hartree): 0.064748
Internal energy at 0 K (Hartree): -545.946086
Internal energy at 298.15 K (Hartree): -545.939474
Enthalpy at 298.15 K (Hartree): -545.93853
Free energy at 298.15 K (Hartree): -545.977385
Heat capacity at 298.15 K (cal/mol K): 24.654
Atomization energy at 0 K (kcal/mol): -1237.2149421611
Atomization energy at 298.15 K (kcal/mol): -1242.8430703821
Atomization enthalpy at 298.15 K (kcal/mol): -1248.76801036
Atomization free energy at 298.15 K (kcal/mol): -1160.5258122531