Molecule SMILES: OC1=NC=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.2278, 1.43691, 0.99428
Dipole moment mu (Debye): 1.5229
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1048.1323
Zero-point vibrational energy (Hartree): 0.077486
Internal energy at 0 K (Hartree): -513.930905
Internal energy at 298.15 K (Hartree): -513.923903
Enthalpy at 298.15 K (Hartree): -513.922959
Free energy at 298.15 K (Hartree): -513.962623
Heat capacity at 298.15 K (cal/mol K): 26.485
Atomization energy at 0 K (kcal/mol): -1272.2042164921
Atomization energy at 298.15 K (kcal/mol): -1278.475541438
Atomization enthalpy at 298.15 K (kcal/mol): -1284.993477421
Atomization free energy at 298.15 K (kcal/mol): -1188.609977548