Molecule SMILES: NC1=C(F)C(=N)NN=C1
Rotational constants A, B, C (GHz): 2.32601, 1.89796, 1.04615
Dipole moment mu (Debye): 3.4991
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1043.1719
Zero-point vibrational energy (Hartree): 0.102456
Internal energy at 0 K (Hartree): -474.156276
Internal energy at 298.15 K (Hartree): -474.148639
Enthalpy at 298.15 K (Hartree): -474.147695
Free energy at 298.15 K (Hartree): -474.188196
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1389.084670341
Atomization energy at 298.15 K (kcal/mol): -1396.73463256
Atomization enthalpy at 298.15 K (kcal/mol): -1404.438560553
Atomization free energy at 298.15 K (kcal/mol): -1292.142059949