Molecule SMILES: NC1=CNC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.04572, 1.36306, 0.9432
Dipole moment mu (Debye): 4.3446
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 1153.837
Zero-point vibrational energy (Hartree): 0.114301
Internal energy at 0 K (Hartree): -458.125113
Internal energy at 298.15 K (Hartree): -458.117311
Enthalpy at 298.15 K (Hartree): -458.116367
Free energy at 298.15 K (Hartree): -458.157225
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1518.133778718
Atomization energy at 298.15 K (kcal/mol): -1526.569382205
Atomization enthalpy at 298.15 K (kcal/mol): -1534.866306203
Atomization free energy at 298.15 K (kcal/mol): -1414.934276087