Molecule SMILES: CC1=NC(=N)NN=C1F
Rotational constants A, B, C (GHz): 3.09492, 1.44879, 0.99287
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1098.3521
Zero-point vibrational energy (Hartree): 0.100692
Internal energy at 0 K (Hartree): -474.157256
Internal energy at 298.15 K (Hartree): -474.149425
Enthalpy at 298.15 K (Hartree): -474.148481
Free energy at 298.15 K (Hartree): -474.190024
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1389.699629161
Atomization energy at 298.15 K (kcal/mol): -1397.227854634
Atomization enthalpy at 298.15 K (kcal/mol): -1404.931782627
Atomization free energy at 298.15 K (kcal/mol): -1293.289146401