Molecule SMILES: NC1=CC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 2.05119, 1.88671, 0.98357
Dipole moment mu (Debye): 4.9189
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1083.721
Zero-point vibrational energy (Hartree): 0.090183
Internal energy at 0 K (Hartree): -494.06666
Internal energy at 298.15 K (Hartree): -494.059303
Enthalpy at 298.15 K (Hartree): -494.058359
Free energy at 298.15 K (Hartree): -494.098589
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1345.120762292
Atomization energy at 298.15 K (kcal/mol): -1352.057874287
Atomization enthalpy at 298.15 K (kcal/mol): -1359.168806275
Atomization free energy at 298.15 K (kcal/mol): -1254.921363614