Molecule SMILES: CC1=C(F)NN=CC1=N
Rotational constants A, B, C (GHz): 2.29, 1.85284, 1.03062
Dipole moment mu (Debye): 2.627
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1071.0078
Zero-point vibrational energy (Hartree): 0.113213
Internal energy at 0 K (Hartree): -458.103738
Internal energy at 298.15 K (Hartree): -458.095775
Enthalpy at 298.15 K (Hartree): -458.094831
Free energy at 298.15 K (Hartree): -458.136231
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1504.720773843
Atomization energy at 298.15 K (kcal/mol): -1513.055348381
Atomization enthalpy at 298.15 K (kcal/mol): -1521.352272379
Atomization free energy at 298.15 K (kcal/mol): -1401.7603521411