Molecule SMILES: FC1=COC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.23867, 1.42423, 0.98922
Dipole moment mu (Debye): 2.5308
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1051.6805
Zero-point vibrational energy (Hartree): 0.0785
Internal energy at 0 K (Hartree): -513.961887
Internal energy at 298.15 K (Hartree): -513.954899
Enthalpy at 298.15 K (Hartree): -513.953955
Free energy at 298.15 K (Hartree): -513.993652
Heat capacity at 298.15 K (cal/mol K): 26.075
Atomization energy at 0 K (kcal/mol): -1291.6457003301
Atomization energy at 298.15 K (kcal/mol): -1297.925810402
Atomization enthalpy at 298.15 K (kcal/mol): -1304.443746385
Atomization free energy at 298.15 K (kcal/mol): -1208.080954309