Molecule SMILES: CC1=NNC(=N)N=C1F
Rotational constants A, B, C (GHz): 3.1417, 1.45325, 0.99977
Dipole moment mu (Debye): 2.7401
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1098.167
Zero-point vibrational energy (Hartree): 0.101539
Internal energy at 0 K (Hartree): -474.173509
Internal energy at 298.15 K (Hartree): -474.165829
Enthalpy at 298.15 K (Hartree): -474.164885
Free energy at 298.15 K (Hartree): -474.205992
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1399.898532938
Atomization energy at 298.15 K (kcal/mol): -1407.52151227
Atomization enthalpy at 298.15 K (kcal/mol): -1415.225440263
Atomization free energy at 298.15 K (kcal/mol): -1303.309210113