Molecule SMILES: CN1N=C(F)C=CC1=N
Rotational constants A, B, C (GHz): 3.17312, 1.41145, 0.98285
Dipole moment mu (Debye): 1.9568
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 1113.4615
Zero-point vibrational energy (Hartree): 0.113124
Internal energy at 0 K (Hartree): -458.103867
Internal energy at 298.15 K (Hartree): -458.096191
Enthalpy at 298.15 K (Hartree): -458.095247
Free energy at 298.15 K (Hartree): -458.136159
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1504.801722504
Atomization energy at 298.15 K (kcal/mol): -1513.316392125
Atomization enthalpy at 298.15 K (kcal/mol): -1521.613316123
Atomization free energy at 298.15 K (kcal/mol): -1401.715171493