Molecule SMILES: CN=c1c(ncno1)F
Rotational constants A, B, C (GHz): 2.5583, 1.67789, 1.01972
Dipole moment mu (Debye): 0.6735
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1068.7978
Zero-point vibrational energy (Hartree): 0.087744
Internal energy at 0 K (Hartree): -493.998103
Internal energy at 298.15 K (Hartree): -493.990271
Enthalpy at 298.15 K (Hartree): -493.989327
Free energy at 298.15 K (Hartree): -494.031507
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1302.100627779
Atomization energy at 298.15 K (kcal/mol): -1308.739672999
Atomization enthalpy at 298.15 K (kcal/mol): -1315.850604987
Atomization free energy at 298.15 K (kcal/mol): -1212.826804876