Molecule SMILES: c1cnccc1F
Rotational constants A, B, C (GHz): 6.0401, 2.58449, 1.81001
Dipole moment mu (Debye): 0.9015
Isotropic polarizability alpha (Bohr^3): 53.89
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 620.837
Zero-point vibrational energy (Hartree): 0.080683
Internal energy at 0 K (Hartree): -347.459586
Internal energy at 298.15 K (Hartree): -347.454601
Enthalpy at 298.15 K (Hartree): -347.453656
Free energy at 298.15 K (Hartree): -347.488338
Heat capacity at 298.15 K (cal/mol K): 18.924
Atomization energy at 0 K (kcal/mol): -1206.099280887
Atomization energy at 298.15 K (kcal/mol): -1212.7483662511
Atomization enthalpy at 298.15 K (kcal/mol): -1218.673933738
Atomization free energy at 298.15 K (kcal/mol): -1133.032760436