Molecule SMILES: NC1=C(F)NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.04328, 1.44053, 0.97895
Dipole moment mu (Debye): 2.1261
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1302
Electronic spatial extent r2 (Bohr^2): 1105.2859
Zero-point vibrational energy (Hartree): 0.10193
Internal energy at 0 K (Hartree): -474.173475
Internal energy at 298.15 K (Hartree): -474.165668
Enthalpy at 298.15 K (Hartree): -474.164724
Free energy at 298.15 K (Hartree): -474.205779
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1399.877197632
Atomization energy at 298.15 K (kcal/mol): -1407.420483321
Atomization enthalpy at 298.15 K (kcal/mol): -1415.124411314
Atomization free energy at 298.15 K (kcal/mol): -1303.175550696