Molecule SMILES: NC1=C(F)NC=NC1=N
Rotational constants A, B, C (GHz): 2.41206, 1.85082, 1.04848
Dipole moment mu (Debye): 4.442
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1032.9707
Zero-point vibrational energy (Hartree): 0.102713
Internal energy at 0 K (Hartree): -474.18382
Internal energy at 298.15 K (Hartree): -474.17615
Enthalpy at 298.15 K (Hartree): -474.175206
Free energy at 298.15 K (Hartree): -474.215742
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1406.368778237
Atomization energy at 298.15 K (kcal/mol): -1413.998032659
Atomization enthalpy at 298.15 K (kcal/mol): -1421.701960652
Atomization free energy at 298.15 K (kcal/mol): -1309.427422863