Molecule SMILES: OC1=CC(=N)N=C(F)O1
Rotational constants A, B, C (GHz): 2.05229, 1.89542, 0.98537
Dipole moment mu (Debye): 4.0936
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1061.8518
Zero-point vibrational energy (Hartree): 0.077586
Internal energy at 0 K (Hartree): -513.942454
Internal energy at 298.15 K (Hartree): -513.935285
Enthalpy at 298.15 K (Hartree): -513.93434
Free energy at 298.15 K (Hartree): -513.974326
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1279.451317933
Atomization energy at 298.15 K (kcal/mol): -1285.617848876
Atomization enthalpy at 298.15 K (kcal/mol): -1292.13515735
Atomization free energy at 298.15 K (kcal/mol): -1195.953715375