Molecule SMILES: FC1=NOC=CC1=N
Rotational constants A, B, C (GHz): 3.40133, 2.37037, 1.39689
Dipole moment mu (Debye): 1.8221
Isotropic polarizability alpha (Bohr^3): 57.7
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 777.7929
Zero-point vibrational energy (Hartree): 0.072605
Internal energy at 0 K (Hartree): -438.653996
Internal energy at 298.15 K (Hartree): -438.648013
Enthalpy at 298.15 K (Hartree): -438.647069
Free energy at 298.15 K (Hartree): -438.68425
Heat capacity at 298.15 K (cal/mol K): 22.478
Atomization energy at 0 K (kcal/mol): -1138.965230522
Atomization energy at 298.15 K (kcal/mol): -1144.987434395
Atomization enthalpy at 298.15 K (kcal/mol): -1150.913001882
Atomization free energy at 298.15 K (kcal/mol): -1063.835460479