Molecule SMILES: NC1=C(F)N=NNC1=O
Rotational constants A, B, C (GHz): 2.44388, 1.89149, 1.06663
Dipole moment mu (Debye): 2.2754
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 986.2997
Zero-point vibrational energy (Hartree): 0.078148
Internal energy at 0 K (Hartree): -510.100732
Internal energy at 298.15 K (Hartree): -510.093448
Enthalpy at 298.15 K (Hartree): -510.092504
Free energy at 298.15 K (Hartree): -510.132425
Heat capacity at 298.15 K (cal/mol K): 27.33
Atomization energy at 0 K (kcal/mol): -1217.897077596
Atomization energy at 298.15 K (kcal/mol): -1223.990817495
Atomization enthalpy at 298.15 K (kcal/mol): -1230.508753478
Atomization free energy at 298.15 K (kcal/mol): -1133.926960761