Molecule SMILES: CNc1cnc(cn1)F
Rotational constants A, B, C (GHz): 5.10205, 1.00553, 0.8456
Dipole moment mu (Debye): 3.562
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1276.005
Zero-point vibrational energy (Hartree): 0.113483
Internal energy at 0 K (Hartree): -458.142539
Internal energy at 298.15 K (Hartree): -458.134691
Enthalpy at 298.15 K (Hartree): -458.133747
Free energy at 298.15 K (Hartree): -458.175262
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1529.068750552
Atomization energy at 298.15 K (kcal/mol): -1537.475488625
Atomization enthalpy at 298.15 K (kcal/mol): -1545.772412623
Atomization free energy at 298.15 K (kcal/mol): -1426.25265592