Molecule SMILES: OC1=C(F)N=CC(=N)O1
Rotational constants A, B, C (GHz): 3.09739, 1.48049, 1.0017
Dipole moment mu (Debye): 3.2886
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 1047.8272
Zero-point vibrational energy (Hartree): 0.076381
Internal energy at 0 K (Hartree): -513.919747
Internal energy at 298.15 K (Hartree): -513.912447
Enthalpy at 298.15 K (Hartree): -513.911503
Free energy at 298.15 K (Hartree): -513.951653
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1265.2024710701
Atomization energy at 298.15 K (kcal/mol): -1271.2867983341
Atomization enthalpy at 298.15 K (kcal/mol): -1277.804734317
Atomization free energy at 298.15 K (kcal/mol): -1181.726203818