Molecule SMILES: CN=c1cnoc(n1)F
Rotational constants A, B, C (GHz): 3.03348, 1.34744, 0.93839
Dipole moment mu (Debye): 0.8252
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1143.2044
Zero-point vibrational energy (Hartree): 0.087969
Internal energy at 0 K (Hartree): -494.007325
Internal energy at 298.15 K (Hartree): -493.999658
Enthalpy at 298.15 K (Hartree): -493.998714
Free energy at 298.15 K (Hartree): -494.040273
Heat capacity at 298.15 K (cal/mol K): 27.106
Atomization energy at 0 K (kcal/mol): -1307.887515777
Atomization energy at 298.15 K (kcal/mol): -1314.630099982
Atomization enthalpy at 298.15 K (kcal/mol): -1321.74103197
Atomization free energy at 298.15 K (kcal/mol): -1218.32754877