Molecule SMILES: NC1=C(F)OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.036, 1.44117, 0.97936
Dipole moment mu (Debye): 3.3697
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1107.3989
Zero-point vibrational energy (Hartree): 0.101147
Internal energy at 0 K (Hartree): -477.993888
Internal energy at 298.15 K (Hartree): -477.986194
Enthalpy at 298.15 K (Hartree): -477.98525
Free energy at 298.15 K (Hartree): -478.026063
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1448.0598486881
Atomization energy at 298.15 K (kcal/mol): -1455.674670403
Atomization enthalpy at 298.15 K (kcal/mol): -1463.378598396
Atomization free energy at 298.15 K (kcal/mol): -1351.637443257