Molecule SMILES: CC1=NNC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.11176, 1.44658, 0.99358
Dipole moment mu (Debye): 1.347
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1107.641
Zero-point vibrational energy (Hartree): 0.101528
Internal energy at 0 K (Hartree): -474.170382
Internal energy at 298.15 K (Hartree): -474.162728
Enthalpy at 298.15 K (Hartree): -474.161784
Free energy at 298.15 K (Hartree): -474.202711
Heat capacity at 298.15 K (cal/mol K): 28.469
Atomization energy at 0 K (kcal/mol): -1397.936312295
Atomization energy at 298.15 K (kcal/mol): -1405.575606861
Atomization enthalpy at 298.15 K (kcal/mol): -1413.279534854
Atomization free energy at 298.15 K (kcal/mol): -1301.250353084