Molecule SMILES: CC1=C(F)N=COC1=N
Rotational constants A, B, C (GHz): 2.38425, 1.85718, 1.05071
Dipole moment mu (Debye): 1.4537
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1040.635
Zero-point vibrational energy (Hartree): 0.100804
Internal energy at 0 K (Hartree): -478.014601
Internal energy at 298.15 K (Hartree): -478.006965
Enthalpy at 298.15 K (Hartree): -478.006021
Free energy at 298.15 K (Hartree): -478.046946
Heat capacity at 298.15 K (cal/mol K): 28.111
Atomization energy at 0 K (kcal/mol): -1461.0574426051
Atomization energy at 298.15 K (kcal/mol): -1468.708659842
Atomization enthalpy at 298.15 K (kcal/mol): -1476.412587835
Atomization free energy at 298.15 K (kcal/mol): -1364.741713704