Molecule SMILES: NC1=CN=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.21944, 1.39818, 0.97631
Dipole moment mu (Debye): 4.7742
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1102.8708
Zero-point vibrational energy (Hartree): 0.102674
Internal energy at 0 K (Hartree): -474.188188
Internal energy at 298.15 K (Hartree): -474.180646
Enthalpy at 298.15 K (Hartree): -474.179702
Free energy at 298.15 K (Hartree): -474.220081
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1409.109737549
Atomization energy at 298.15 K (kcal/mol): -1416.8193131231
Atomization enthalpy at 298.15 K (kcal/mol): -1424.523241116
Atomization free energy at 298.15 K (kcal/mol): -1312.150184414