Molecule SMILES: COc1cc(ncn1)F
Rotational constants A, B, C (GHz): 4.12614, 1.14019, 0.89838
Dipole moment mu (Debye): 2.718
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1193.0903
Zero-point vibrational energy (Hartree): 0.101876
Internal energy at 0 K (Hartree): -478.033278
Internal energy at 298.15 K (Hartree): -478.025872
Enthalpy at 298.15 K (Hartree): -478.024927
Free energy at 298.15 K (Hartree): -478.065547
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1472.777428198
Atomization energy at 298.15 K (kcal/mol): -1480.572972505
Atomization enthalpy at 298.15 K (kcal/mol): -1488.276272989
Atomization free energy at 298.15 K (kcal/mol): -1376.414008613