Molecule SMILES: OC1=C(F)C=NC(=N)O1
Rotational constants A, B, C (GHz): 3.12094, 1.47115, 0.99984
Dipole moment mu (Debye): 1.8717
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1048.6602
Zero-point vibrational energy (Hartree): 0.076988
Internal energy at 0 K (Hartree): -513.925639
Internal energy at 298.15 K (Hartree): -513.91842
Enthalpy at 298.15 K (Hartree): -513.917476
Free energy at 298.15 K (Hartree): -513.957717
Heat capacity at 298.15 K (cal/mol K): 26.85
Atomization energy at 0 K (kcal/mol): -1268.8997540981
Atomization energy at 298.15 K (kcal/mol): -1275.034909591
Atomization enthalpy at 298.15 K (kcal/mol): -1281.552845574
Atomization free energy at 298.15 K (kcal/mol): -1185.5314183941