Molecule SMILES: CN=C1OC(F)=CN=C1
Rotational constants A, B, C (GHz): 2.76558, 1.4472, 0.95569
Dipole moment mu (Debye): 1.2651
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1138.8178
Zero-point vibrational energy (Hartree): 0.099831
Internal energy at 0 K (Hartree): -477.982934
Internal energy at 298.15 K (Hartree): -477.975048
Enthalpy at 298.15 K (Hartree): -477.974104
Free energy at 298.15 K (Hartree): -478.016272
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1441.186115102
Atomization energy at 298.15 K (kcal/mol): -1448.680455089
Atomization enthalpy at 298.15 K (kcal/mol): -1456.384383082
Atomization free energy at 298.15 K (kcal/mol): -1345.4935026381