Molecule SMILES: Cc1ccnc(c1)F
Rotational constants A, B, C (GHz): 3.88612, 1.78508, 1.23253
Dipole moment mu (Debye): 3.482
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 916.5547
Zero-point vibrational energy (Hartree): 0.107978
Internal energy at 0 K (Hartree): -386.762176
Internal energy at 298.15 K (Hartree): -386.755341
Enthalpy at 298.15 K (Hartree): -386.754397
Free energy at 298.15 K (Hartree): -386.794262
Heat capacity at 298.15 K (cal/mol K): 24.979
Atomization energy at 0 K (kcal/mol): -1491.7865583351
Atomization energy at 298.15 K (kcal/mol): -1499.94103779
Atomization enthalpy at 298.15 K (kcal/mol): -1507.645593292
Atomization free energy at 298.15 K (kcal/mol): -1398.314072713