Molecule SMILES: OC1=C(F)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.43155, 1.89822, 1.06602
Dipole moment mu (Debye): 5.4127
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 996.1457
Zero-point vibrational energy (Hartree): 0.077246
Internal energy at 0 K (Hartree): -513.920665
Internal energy at 298.15 K (Hartree): -513.913268
Enthalpy at 298.15 K (Hartree): -513.912324
Free energy at 298.15 K (Hartree): -513.952726
Heat capacity at 298.15 K (cal/mol K): 27.084
Atomization energy at 0 K (kcal/mol): -1265.778524332
Atomization energy at 298.15 K (kcal/mol): -1271.801983223
Atomization enthalpy at 298.15 K (kcal/mol): -1278.319919206
Atomization free energy at 298.15 K (kcal/mol): -1182.3995209751