Molecule SMILES: CN1N=NC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.25505, 1.50319, 1.03842
Dipole moment mu (Debye): 5.055
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1049.7319
Zero-point vibrational energy (Hartree): 0.088678
Internal energy at 0 K (Hartree): -490.182275
Internal energy at 298.15 K (Hartree): -490.174502
Enthalpy at 298.15 K (Hartree): -490.173558
Free energy at 298.15 K (Hartree): -490.215747
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1256.795105488
Atomization energy at 298.15 K (kcal/mol): -1263.47054623
Atomization enthalpy at 298.15 K (kcal/mol): -1270.581478218
Atomization free energy at 298.15 K (kcal/mol): -1167.203763031