Molecule SMILES: Cc1ncc(nn1)F
Rotational constants A, B, C (GHz): 5.99387, 1.57392, 1.25626
Dipole moment mu (Debye): 2.4035
Isotropic polarizability alpha (Bohr^3): 58.73
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 878.1
Zero-point vibrational energy (Hartree): 0.083467
Internal energy at 0 K (Hartree): -418.821894
Internal energy at 298.15 K (Hartree): -418.815334
Enthalpy at 298.15 K (Hartree): -418.81439
Free energy at 298.15 K (Hartree): -418.853013
Heat capacity at 298.15 K (cal/mol K): 23.519
Atomization energy at 0 K (kcal/mol): -1232.051798109
Atomization energy at 298.15 K (kcal/mol): -1238.600482033
Atomization enthalpy at 298.15 K (kcal/mol): -1245.119045525
Atomization free energy at 298.15 K (kcal/mol): -1150.727259218