Molecule SMILES: CC1=NC=C(F)NC1=N
Rotational constants A, B, C (GHz): 3.18349, 1.36332, 0.96013
Dipole moment mu (Debye): 2.7515
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1138.0228
Zero-point vibrational energy (Hartree): 0.11279
Internal energy at 0 K (Hartree): -458.127722
Internal energy at 298.15 K (Hartree): -458.11992
Enthalpy at 298.15 K (Hartree): -458.118976
Free energy at 298.15 K (Hartree): -458.160031
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1519.770949699
Atomization energy at 298.15 K (kcal/mol): -1528.206553186
Atomization enthalpy at 298.15 K (kcal/mol): -1536.503477184
Atomization free energy at 298.15 K (kcal/mol): -1416.695066341