Molecule SMILES: CC1=NNC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.22013, 1.34105, 0.95225
Dipole moment mu (Debye): 2.8053
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1144.5558
Zero-point vibrational energy (Hartree): 0.112953
Internal energy at 0 K (Hartree): -458.106967
Internal energy at 298.15 K (Hartree): -458.099093
Enthalpy at 298.15 K (Hartree): -458.098149
Free energy at 298.15 K (Hartree): -458.139334
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1506.747000404
Atomization energy at 298.15 K (kcal/mol): -1515.137423243
Atomization enthalpy at 298.15 K (kcal/mol): -1523.434347241
Atomization free energy at 298.15 K (kcal/mol): -1403.707512568