Molecule SMILES: COc1ncc(nn1)F
Rotational constants A, B, C (GHz): 5.15059, 1.08112, 0.89861
Dipole moment mu (Debye): 1.2467
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1180.286
Zero-point vibrational energy (Hartree): 0.088935
Internal energy at 0 K (Hartree): -494.035012
Internal energy at 298.15 K (Hartree): -494.027689
Enthalpy at 298.15 K (Hartree): -494.026745
Free energy at 298.15 K (Hartree): -494.067216
Heat capacity at 298.15 K (cal/mol K): 26.428
Atomization energy at 0 K (kcal/mol): -1325.26135746
Atomization energy at 298.15 K (kcal/mol): -1332.2198047611
Atomization enthalpy at 298.15 K (kcal/mol): -1339.330736749
Atomization free energy at 298.15 K (kcal/mol): -1235.234523757