Molecule SMILES: c1cc(c(cc1F)F)N
Rotational constants A, B, C (GHz): 3.12608, 1.28536, 0.91171
Dipole moment mu (Debye): 2.3547
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1145.5116
Zero-point vibrational energy (Hartree): 0.100847
Internal energy at 0 K (Hartree): -485.999996
Internal energy at 298.15 K (Hartree): -485.99262
Enthalpy at 298.15 K (Hartree): -485.991676
Free energy at 298.15 K (Hartree): -486.031657
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1503.9370151021
Atomization energy at 298.15 K (kcal/mol): -1511.7520121881
Atomization enthalpy at 298.15 K (kcal/mol): -1519.455940181
Atomization free energy at 298.15 K (kcal/mol): -1407.587400715