Molecule SMILES: FC1=NOC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.1699, 1.5173, 1.02613
Dipole moment mu (Debye): 1.384
Isotropic polarizability alpha (Bohr^3): 53.28
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 996.3825
Zero-point vibrational energy (Hartree): 0.052118
Internal energy at 0 K (Hartree): -549.822325
Internal energy at 298.15 K (Hartree): -549.815316
Enthalpy at 298.15 K (Hartree): -549.814372
Free energy at 298.15 K (Hartree): -549.854877
Heat capacity at 298.15 K (cal/mol K): 24.782
Atomization energy at 0 K (kcal/mol): -1067.736056423
Atomization energy at 298.15 K (kcal/mol): -1072.2252558091
Atomization enthalpy at 298.15 K (kcal/mol): -1077.5571997821
Atomization free energy at 298.15 K (kcal/mol): -997.780098085