Molecule SMILES: c1ccnc(c1)F
Rotational constants A, B, C (GHz): 5.90361, 2.70366, 1.85441
Dipole moment mu (Debye): 2.9725
Isotropic polarizability alpha (Bohr^3): 53.92
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 613.1003
Zero-point vibrational energy (Hartree): 0.080753
Internal energy at 0 K (Hartree): -347.466594
Internal energy at 298.15 K (Hartree): -347.461636
Enthalpy at 298.15 K (Hartree): -347.460692
Free energy at 298.15 K (Hartree): -347.495316
Heat capacity at 298.15 K (cal/mol K): 18.863
Atomization energy at 0 K (kcal/mol): -1210.496863959
Atomization energy at 298.15 K (kcal/mol): -1217.162892066
Atomization enthalpy at 298.15 K (kcal/mol): -1223.089087062
Atomization free energy at 298.15 K (kcal/mol): -1137.411518238