Molecule SMILES: FC1=NC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.08571, 1.98127, 1.01607
Dipole moment mu (Debye): 3.014
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1018.5369
Zero-point vibrational energy (Hartree): 0.066628
Internal energy at 0 K (Hartree): -530.034079
Internal energy at 298.15 K (Hartree): -530.027235
Enthalpy at 298.15 K (Hartree): -530.02629
Free energy at 298.15 K (Hartree): -530.066015
Heat capacity at 298.15 K (cal/mol K): 24.877
Atomization energy at 0 K (kcal/mol): -1188.342658714
Atomization energy at 298.15 K (kcal/mol): -1193.823949829
Atomization enthalpy at 298.15 K (kcal/mol): -1199.748262298
Atomization free energy at 298.15 K (kcal/mol): -1111.262590699