Molecule SMILES: NC1=CC(=N)OC(F)=C1
Rotational constants A, B, C (GHz): 2.0315, 1.77541, 0.94798
Dipole moment mu (Debye): 4.3979
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1130.1099
Zero-point vibrational energy (Hartree): 0.101105
Internal energy at 0 K (Hartree): -478.009597
Internal energy at 298.15 K (Hartree): -478.002003
Enthalpy at 298.15 K (Hartree): -478.001059
Free energy at 298.15 K (Hartree): -478.041592
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1457.917387569
Atomization energy at 298.15 K (kcal/mol): -1465.594960184
Atomization enthalpy at 298.15 K (kcal/mol): -1473.298888177
Atomization free energy at 298.15 K (kcal/mol): -1361.382030518