Molecule SMILES: FC1=NOC=NC1=N
Rotational constants A, B, C (GHz): 3.40028, 2.48156, 1.43458
Dipole moment mu (Debye): 2.6336
Isotropic polarizability alpha (Bohr^3): 53.25
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 748.3416
Zero-point vibrational energy (Hartree): 0.060814
Internal energy at 0 K (Hartree): -454.712138
Internal energy at 298.15 K (Hartree): -454.706232
Enthalpy at 298.15 K (Hartree): -454.705288
Free energy at 298.15 K (Hartree): -454.742534
Heat capacity at 298.15 K (cal/mol K): 21.463
Atomization energy at 0 K (kcal/mol): -1026.845687456
Atomization energy at 298.15 K (kcal/mol): -1032.027029269
Atomization enthalpy at 298.15 K (kcal/mol): -1037.359600751
Atomization free energy at 298.15 K (kcal/mol): -958.182397658