Molecule SMILES: CN1C(F)=CC=NC1=N
Rotational constants A, B, C (GHz): 2.41073, 1.92501, 1.07746
Dipole moment mu (Debye): 2.8952
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1031.6641
Zero-point vibrational energy (Hartree): 0.113886
Internal energy at 0 K (Hartree): -458.13177
Internal energy at 298.15 K (Hartree): -458.124132
Enthalpy at 298.15 K (Hartree): -458.123187
Free energy at 298.15 K (Hartree): -458.164184
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1522.311106131
Atomization energy at 298.15 K (kcal/mol): -1530.849621094
Atomization enthalpy at 298.15 K (kcal/mol): -1539.145917583
Atomization free energy at 298.15 K (kcal/mol): -1419.301111218