Molecule SMILES: CC1=NC(=N)C=C(F)N1
Rotational constants A, B, C (GHz): 1.96483, 1.81302, 0.94852
Dipole moment mu (Debye): 5.6906
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1154.4714
Zero-point vibrational energy (Hartree): 0.112849
Internal energy at 0 K (Hartree): -458.138316
Internal energy at 298.15 K (Hartree): -458.130229
Enthalpy at 298.15 K (Hartree): -458.129284
Free energy at 298.15 K (Hartree): -458.171222
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1526.418780045
Atomization energy at 298.15 K (kcal/mol): -1534.675543467
Atomization enthalpy at 298.15 K (kcal/mol): -1542.971839956
Atomization free energy at 298.15 K (kcal/mol): -1423.71751956