Molecule SMILES: CC1=NC(=N)OC(F)=C1
Rotational constants A, B, C (GHz): 2.09004, 1.77383, 0.96522
Dipole moment mu (Debye): 3.849
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1128.1875
Zero-point vibrational energy (Hartree): 0.099645
Internal energy at 0 K (Hartree): -478.009704
Internal energy at 298.15 K (Hartree): -478.001881
Enthalpy at 298.15 K (Hartree): -478.000937
Free energy at 298.15 K (Hartree): -478.042556
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1457.984531032
Atomization energy at 298.15 K (kcal/mol): -1465.518404086
Atomization enthalpy at 298.15 K (kcal/mol): -1473.2223320791
Atomization free energy at 298.15 K (kcal/mol): -1361.986949194