Molecule SMILES: Cc1ccnc(n1)F
Rotational constants A, B, C (GHz): 3.8413, 1.93409, 1.29667
Dipole moment mu (Debye): 3.7198
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 868.8642
Zero-point vibrational energy (Hartree): 0.096395
Internal energy at 0 K (Hartree): -402.818302
Internal energy at 298.15 K (Hartree): -402.811682
Enthalpy at 298.15 K (Hartree): -402.810738
Free energy at 298.15 K (Hartree): -402.849736
Heat capacity at 298.15 K (cal/mol K): 23.859
Atomization energy at 0 K (kcal/mol): -1378.4019571251
Atomization energy at 298.15 K (kcal/mol): -1385.8021707621
Atomization enthalpy at 298.15 K (kcal/mol): -1392.913730259
Atomization free energy at 298.15 K (kcal/mol): -1290.897709602