Molecule SMILES: CC1=CN=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.23852, 1.40123, 0.98394
Dipole moment mu (Debye): 0.7477
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1105.5838
Zero-point vibrational energy (Hartree): 0.100835
Internal energy at 0 K (Hartree): -478.016962
Internal energy at 298.15 K (Hartree): -478.009401
Enthalpy at 298.15 K (Hartree): -478.008456
Free energy at 298.15 K (Hartree): -478.0492
Heat capacity at 298.15 K (cal/mol K): 28.014
Atomization energy at 0 K (kcal/mol): -1462.538991354
Atomization energy at 298.15 K (kcal/mol): -1470.2372717661
Atomization enthalpy at 298.15 K (kcal/mol): -1477.9405722501
Atomization free energy at 298.15 K (kcal/mol): -1366.15611899