Molecule SMILES: CN=C1NC(F)=NC=N1
Rotational constants A, B, C (GHz): 3.95043, 1.16908, 0.90716
Dipole moment mu (Debye): 1.0503
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1191.1679
Zero-point vibrational energy (Hartree): 0.102019
Internal energy at 0 K (Hartree): -474.194593
Internal energy at 298.15 K (Hartree): -474.186908
Enthalpy at 298.15 K (Hartree): -474.185964
Free energy at 298.15 K (Hartree): -474.227367
Heat capacity at 298.15 K (cal/mol K): 27.54
Atomization energy at 0 K (kcal/mol): -1413.128932694
Atomization energy at 298.15 K (kcal/mol): -1420.748774481
Atomization enthalpy at 298.15 K (kcal/mol): -1428.452702474
Atomization free energy at 298.15 K (kcal/mol): -1316.722214988