Molecule SMILES: NC1=NC(=N)C(F)=CO1
Rotational constants A, B, C (GHz): 3.24591, 1.42146, 0.98897
Dipole moment mu (Debye): 5.5293
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1075.5856
Zero-point vibrational energy (Hartree): 0.090148
Internal energy at 0 K (Hartree): -494.058836
Internal energy at 298.15 K (Hartree): -494.051405
Enthalpy at 298.15 K (Hartree): -494.050461
Free energy at 298.15 K (Hartree): -494.09077
Heat capacity at 298.15 K (cal/mol K): 28.196
Atomization energy at 0 K (kcal/mol): -1340.211131876
Atomization energy at 298.15 K (kcal/mol): -1347.101808205
Atomization enthalpy at 298.15 K (kcal/mol): -1354.212740193
Atomization free energy at 298.15 K (kcal/mol): -1250.014870743