Molecule SMILES: CN=c1ncoc(n1)F
Rotational constants A, B, C (GHz): 4.10361, 1.1735, 0.91768
Dipole moment mu (Debye): 3.4326
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1168.3631
Zero-point vibrational energy (Hartree): 0.08883
Internal energy at 0 K (Hartree): -494.051715
Internal energy at 298.15 K (Hartree): -494.044188
Enthalpy at 298.15 K (Hartree): -494.043244
Free energy at 298.15 K (Hartree): -494.084432
Heat capacity at 298.15 K (cal/mol K): 26.735
Atomization energy at 0 K (kcal/mol): -1335.742640287
Atomization energy at 298.15 K (kcal/mol): -1342.573075752
Atomization enthalpy at 298.15 K (kcal/mol): -1349.68400774
Atomization free energy at 298.15 K (kcal/mol): -1246.037718701