Molecule SMILES: NC1=C(F)C(=N)NC=N1
Rotational constants A, B, C (GHz): 2.38439, 1.89226, 1.05575
Dipole moment mu (Debye): 3.784
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1035.503
Zero-point vibrational energy (Hartree): 0.102913
Internal energy at 0 K (Hartree): -474.190211
Internal energy at 298.15 K (Hartree): -474.182681
Enthalpy at 298.15 K (Hartree): -474.181737
Free energy at 298.15 K (Hartree): -474.222002
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1410.379188256
Atomization energy at 298.15 K (kcal/mol): -1418.096293938
Atomization enthalpy at 298.15 K (kcal/mol): -1425.800221931
Atomization free energy at 298.15 K (kcal/mol): -1313.355629203