Molecule SMILES: NC1=NC(F)=CNC1=N
Rotational constants A, B, C (GHz): 3.20003, 1.40749, 0.97753
Dipole moment mu (Debye): 2.5335
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1092.8371
Zero-point vibrational energy (Hartree): 0.102199
Internal energy at 0 K (Hartree): -474.195248
Internal energy at 298.15 K (Hartree): -474.187467
Enthalpy at 298.15 K (Hartree): -474.186522
Free energy at 298.15 K (Hartree): -474.227546
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1413.539951089
Atomization energy at 298.15 K (kcal/mol): -1421.0995520121
Atomization enthalpy at 298.15 K (kcal/mol): -1428.802852496
Atomization free energy at 298.15 K (kcal/mol): -1316.834539099