Molecule SMILES: CN=C1C=C(F)OC=N1
Rotational constants A, B, C (GHz): 4.1098, 1.11326, 0.88072
Dipole moment mu (Debye): 1.8932
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1220.5578
Zero-point vibrational energy (Hartree): 0.100475
Internal energy at 0 K (Hartree): -477.991431
Internal energy at 298.15 K (Hartree): -477.983731
Enthalpy at 298.15 K (Hartree): -477.982787
Free energy at 298.15 K (Hartree): -478.024152
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1446.518059075
Atomization energy at 298.15 K (kcal/mol): -1454.129115736
Atomization enthalpy at 298.15 K (kcal/mol): -1461.8330437291
Atomization free energy at 298.15 K (kcal/mol): -1350.438273558