Molecule SMILES: Cc1cc(ncc1F)N
Rotational constants A, B, C (GHz): 3.11034, 1.32907, 0.9373
Dipole moment mu (Debye): 2.6254
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1182.1388
Zero-point vibrational energy (Hartree): 0.124865
Internal energy at 0 K (Hartree): -442.105137
Internal energy at 298.15 K (Hartree): -442.096991
Enthalpy at 298.15 K (Hartree): -442.096047
Free energy at 298.15 K (Hartree): -442.13785
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1654.202830278
Atomization energy at 298.15 K (kcal/mol): -1663.3117509221
Atomization enthalpy at 298.15 K (kcal/mol): -1672.201670925
Atomization free energy at 298.15 K (kcal/mol): -1545.0030865891