Molecule SMILES: OC1=C(F)C=NOC1=N
Rotational constants A, B, C (GHz): 2.39342, 1.87604, 1.05169
Dipole moment mu (Debye): 0.279
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1000.4453
Zero-point vibrational energy (Hartree): 0.076971
Internal energy at 0 K (Hartree): -513.88847
Internal energy at 298.15 K (Hartree): -513.881439
Enthalpy at 298.15 K (Hartree): -513.880495
Free energy at 298.15 K (Hartree): -513.920071
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1245.575872077
Atomization energy at 298.15 K (kcal/mol): -1251.828999262
Atomization enthalpy at 298.15 K (kcal/mol): -1258.346935245
Atomization free energy at 298.15 K (kcal/mol): -1161.9082145801