Molecule SMILES: Cc1cc(cnc1F)N
Rotational constants A, B, C (GHz): 3.10491, 1.33449, 0.93962
Dipole moment mu (Debye): 4.0149
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1182.2717
Zero-point vibrational energy (Hartree): 0.124793
Internal energy at 0 K (Hartree): -442.104572
Internal energy at 298.15 K (Hartree): -442.096379
Enthalpy at 298.15 K (Hartree): -442.095435
Free energy at 298.15 K (Hartree): -442.137311
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1653.848287693
Atomization energy at 298.15 K (kcal/mol): -1662.9277154141
Atomization enthalpy at 298.15 K (kcal/mol): -1671.8176354171
Atomization free energy at 298.15 K (kcal/mol): -1544.6648592381