Molecule SMILES: CN1C=NC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.06872, 1.4109, 0.97247
Dipole moment mu (Debye): 6.7645
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1138.6124
Zero-point vibrational energy (Hartree): 0.11369
Internal energy at 0 K (Hartree): -458.116957
Internal energy at 298.15 K (Hartree): -458.109103
Enthalpy at 298.15 K (Hartree): -458.108159
Free energy at 298.15 K (Hartree): -458.149771
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1513.015815314
Atomization energy at 298.15 K (kcal/mol): -1521.418788333
Atomization enthalpy at 298.15 K (kcal/mol): -1529.715712331
Atomization free energy at 298.15 K (kcal/mol): -1410.256824001