Molecule SMILES: CNc1cc(cnc1)F
Rotational constants A, B, C (GHz): 3.7182, 1.09148, 0.8497
Dipole moment mu (Debye): 3.8002
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1284.8074
Zero-point vibrational energy (Hartree): 0.125285
Internal energy at 0 K (Hartree): -442.083122
Internal energy at 298.15 K (Hartree): -442.075163
Enthalpy at 298.15 K (Hartree): -442.074219
Free energy at 298.15 K (Hartree): -442.115719
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1640.388219643
Atomization energy at 298.15 K (kcal/mol): -1649.61448447
Atomization enthalpy at 298.15 K (kcal/mol): -1658.5044044731
Atomization free energy at 298.15 K (kcal/mol): -1531.11568491