Molecule SMILES: NC1=NNC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.13764, 1.40574, 0.97175
Dipole moment mu (Debye): 3.1817
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1109.6747
Zero-point vibrational energy (Hartree): 0.102216
Internal energy at 0 K (Hartree): -474.161421
Internal energy at 298.15 K (Hartree): -474.153783
Enthalpy at 298.15 K (Hartree): -474.152839
Free energy at 298.15 K (Hartree): -474.193401
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1392.313204146
Atomization energy at 298.15 K (kcal/mol): -1399.962538856
Atomization enthalpy at 298.15 K (kcal/mol): -1407.666466849
Atomization free energy at 298.15 K (kcal/mol): -1295.408244294