Molecule SMILES: NC1=NC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.21993, 1.43525, 0.99319
Dipole moment mu (Debye): 4.5884
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1071.8336
Zero-point vibrational energy (Hartree): 0.089679
Internal energy at 0 K (Hartree): -494.06598
Internal energy at 298.15 K (Hartree): -494.058514
Enthalpy at 298.15 K (Hartree): -494.05757
Free energy at 298.15 K (Hartree): -494.097912
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1344.694056172
Atomization energy at 298.15 K (kcal/mol): -1351.562769686
Atomization enthalpy at 298.15 K (kcal/mol): -1358.673701674
Atomization free energy at 298.15 K (kcal/mol): -1254.496540021