Molecule SMILES: CC1=C(F)N=NNC1=N
Rotational constants A, B, C (GHz): 2.34692, 1.87788, 1.04987
Dipole moment mu (Debye): 1.9431
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1040.608
Zero-point vibrational energy (Hartree): 0.100939
Internal energy at 0 K (Hartree): -474.139031
Internal energy at 298.15 K (Hartree): -474.131347
Enthalpy at 298.15 K (Hartree): -474.130403
Free energy at 298.15 K (Hartree): -474.171375
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1378.263277636
Atomization energy at 298.15 K (kcal/mol): -1385.883746932
Atomization enthalpy at 298.15 K (kcal/mol): -1393.5876749251
Atomization free energy at 298.15 K (kcal/mol): -1281.5867310601