Molecule SMILES: NC1=NC(=N)OC=C1F
Rotational constants A, B, C (GHz): 3.20003, 1.43763, 0.99198
Dipole moment mu (Debye): 4.6408
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1071.6616
Zero-point vibrational energy (Hartree): 0.088849
Internal energy at 0 K (Hartree): -494.058507
Internal energy at 298.15 K (Hartree): -494.050512
Enthalpy at 298.15 K (Hartree): -494.049568
Free energy at 298.15 K (Hartree): -494.091924
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1340.004681415
Atomization energy at 298.15 K (kcal/mol): -1346.541442668
Atomization enthalpy at 298.15 K (kcal/mol): -1353.652374656
Atomization free energy at 298.15 K (kcal/mol): -1250.739016129