Molecule SMILES: NC1=NC(=O)OC(F)=N1
Rotational constants A, B, C (GHz): 2.10215, 1.60883, 0.91135
Dipole moment mu (Debye): 5.358
Isotropic polarizability alpha (Bohr^3): 59.01
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1117.7468
Zero-point vibrational energy (Hartree): 0.064781
Internal energy at 0 K (Hartree): -530.058656
Internal energy at 298.15 K (Hartree): -530.050437
Enthalpy at 298.15 K (Hartree): -530.049493
Free energy at 298.15 K (Hartree): -530.092569
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1203.7649474071
Atomization energy at 298.15 K (kcal/mol): -1208.383413647
Atomization enthalpy at 298.15 K (kcal/mol): -1214.308353625
Atomization free energy at 298.15 K (kcal/mol): -1127.925464685