Molecule SMILES: CC1=NC(=N)C(F)=CN1
Rotational constants A, B, C (GHz): 3.18362, 1.37048, 0.96382
Dipole moment mu (Debye): 6.7299
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1144.2816
Zero-point vibrational energy (Hartree): 0.113119
Internal energy at 0 K (Hartree): -458.130879
Internal energy at 298.15 K (Hartree): -458.122821
Enthalpy at 298.15 K (Hartree): -458.121877
Free energy at 298.15 K (Hartree): -458.163805
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1521.751995612
Atomization energy at 298.15 K (kcal/mol): -1530.026956795
Atomization enthalpy at 298.15 K (kcal/mol): -1538.323880793
Atomization free energy at 298.15 K (kcal/mol): -1419.063285307