Molecule SMILES: NC1=C(F)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.36076, 1.87091, 1.04466
Dipole moment mu (Debye): 4.9787
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1046.2935
Zero-point vibrational energy (Hartree): 0.101344
Internal energy at 0 K (Hartree): -477.996715
Internal energy at 298.15 K (Hartree): -477.989099
Enthalpy at 298.15 K (Hartree): -477.988154
Free energy at 298.15 K (Hartree): -478.028653
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1449.833816631
Atomization energy at 298.15 K (kcal/mol): -1457.497584048
Atomization enthalpy at 298.15 K (kcal/mol): -1465.200884532
Atomization free energy at 298.15 K (kcal/mol): -1353.262691567