Molecule SMILES: Cc1cc(ccn1)F
Rotational constants A, B, C (GHz): 3.89664, 1.77305, 1.2278
Dipole moment mu (Debye): 0.577
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 917.385
Zero-point vibrational energy (Hartree): 0.107841
Internal energy at 0 K (Hartree): -386.75682
Internal energy at 298.15 K (Hartree): -386.75001
Enthalpy at 298.15 K (Hartree): -386.749065
Free energy at 298.15 K (Hartree): -386.788436
Heat capacity at 298.15 K (cal/mol K): 25.104
Atomization energy at 0 K (kcal/mol): -1488.425620131
Atomization energy at 298.15 K (kcal/mol): -1496.595787311
Atomization enthalpy at 298.15 K (kcal/mol): -1504.299715304
Atomization free energy at 298.15 K (kcal/mol): -1394.658205279