Molecule SMILES: CC1=C(F)C(=N)NN=N1
Rotational constants A, B, C (GHz): 2.35954, 1.87731, 1.05229
Dipole moment mu (Debye): 1.0349
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1049.6556
Zero-point vibrational energy (Hartree): 0.10062
Internal energy at 0 K (Hartree): -474.131326
Internal energy at 298.15 K (Hartree): -474.123479
Enthalpy at 298.15 K (Hartree): -474.122535
Free energy at 298.15 K (Hartree): -474.164027
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1373.428320791
Atomization energy at 298.15 K (kcal/mol): -1380.94650612
Atomization enthalpy at 298.15 K (kcal/mol): -1388.6504341131
Atomization free energy at 298.15 K (kcal/mol): -1276.975794928