Molecule SMILES: NC1=CNC(F)=CC1=N
Rotational constants A, B, C (GHz): 3.28555, 1.31449, 0.93975
Dipole moment mu (Debye): 3.7119
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1142.7586
Zero-point vibrational energy (Hartree): 0.114167
Internal energy at 0 K (Hartree): -458.128584
Internal energy at 298.15 K (Hartree): -458.12079
Enthalpy at 298.15 K (Hartree): -458.119846
Free energy at 298.15 K (Hartree): -458.160541
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1520.311862457
Atomization energy at 298.15 K (kcal/mol): -1528.752486016
Atomization enthalpy at 298.15 K (kcal/mol): -1537.049410014
Atomization free energy at 298.15 K (kcal/mol): -1417.015095931