Molecule SMILES: CN1N=C(F)N=CC1=N
Rotational constants A, B, C (GHz): 3.24358, 1.44313, 1.00499
Dipole moment mu (Debye): 1.26
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1376
Electronic spatial extent r2 (Bohr^2): 1079.8255
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -474.15261
Internal energy at 298.15 K (Hartree): -474.145046
Enthalpy at 298.15 K (Hartree): -474.144101
Free energy at 298.15 K (Hartree): -474.184969
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1386.784222347
Atomization energy at 298.15 K (kcal/mol): -1394.479992723
Atomization enthalpy at 298.15 K (kcal/mol): -1402.183293207
Atomization free energy at 298.15 K (kcal/mol): -1290.117088406