Molecule SMILES: FC1=NC=NC(=O)O1
Rotational constants A, B, C (GHz): 4.03153, 1.60803, 1.19677
Dipole moment mu (Debye): 2.664
Isotropic polarizability alpha (Bohr^3): 49.14
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 867.0009
Zero-point vibrational energy (Hartree): 0.04765
Internal energy at 0 K (Hartree): -474.686144
Internal energy at 298.15 K (Hartree): -474.679187
Enthalpy at 298.15 K (Hartree): -474.678243
Free energy at 298.15 K (Hartree): -474.719004
Heat capacity at 298.15 K (cal/mol K): 22.411
Atomization energy at 0 K (kcal/mol): -1022.805157005
Atomization energy at 298.15 K (kcal/mol): -1026.438434115
Atomization enthalpy at 298.15 K (kcal/mol): -1031.178009592
Atomization free energy at 298.15 K (kcal/mol): -962.425613516