Molecule SMILES: OC1=NC(=N)C=C(F)O1
Rotational constants A, B, C (GHz): 2.08338, 1.86461, 0.98397
Dipole moment mu (Debye): 3.9795
Isotropic polarizability alpha (Bohr^3): 61.26
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1061.5907
Zero-point vibrational energy (Hartree): 0.077895
Internal energy at 0 K (Hartree): -513.942663
Internal energy at 298.15 K (Hartree): -513.935655
Enthalpy at 298.15 K (Hartree): -513.934711
Free energy at 298.15 K (Hartree): -513.974381
Heat capacity at 298.15 K (cal/mol K): 26.345
Atomization energy at 0 K (kcal/mol): -1279.5824673141
Atomization energy at 298.15 K (kcal/mol): -1285.850027206
Atomization enthalpy at 298.15 K (kcal/mol): -1292.367963189
Atomization free energy at 298.15 K (kcal/mol): -1195.98822837