Molecule SMILES: FC1=NOC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.26714, 1.51026, 1.03283
Dipole moment mu (Debye): 1.7615
Isotropic polarizability alpha (Bohr^3): 53.89
HOMO energy (Hartree): -0.2976
LUMO energy (Hartree): -0.1076
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 995.5849
Zero-point vibrational energy (Hartree): 0.05197
Internal energy at 0 K (Hartree): -549.823591
Internal energy at 298.15 K (Hartree): -549.816534
Enthalpy at 298.15 K (Hartree): -549.81559
Free energy at 298.15 K (Hartree): -549.856369
Heat capacity at 298.15 K (cal/mol K): 24.938
Atomization energy at 0 K (kcal/mol): -1068.530482817
Atomization energy at 298.15 K (kcal/mol): -1072.9895617711
Atomization enthalpy at 298.15 K (kcal/mol): -1078.3215057441
Atomization free energy at 298.15 K (kcal/mol): -998.716341513