Molecule SMILES: Cc1c(ccnc1F)F
Rotational constants A, B, C (GHz): 2.34843, 1.77346, 1.01676
Dipole moment mu (Debye): 1.862
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1054.2895
Zero-point vibrational energy (Hartree): 0.100309
Internal energy at 0 K (Hartree): -486.009306
Internal energy at 298.15 K (Hartree): -486.001716
Enthalpy at 298.15 K (Hartree): -486.000772
Free energy at 298.15 K (Hartree): -486.042213
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1509.779123892
Atomization energy at 298.15 K (kcal/mol): -1517.4598340521
Atomization enthalpy at 298.15 K (kcal/mol): -1525.163762045
Atomization free energy at 298.15 K (kcal/mol): -1414.2113857191