Molecule SMILES: NC1=C(F)C(=N)NC=C1
Rotational constants A, B, C (GHz): 2.31826, 1.86977, 1.03603
Dipole moment mu (Debye): 4.9993
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1067.9471
Zero-point vibrational energy (Hartree): 0.114248
Internal energy at 0 K (Hartree): -458.128201
Internal energy at 298.15 K (Hartree): -458.120451
Enthalpy at 298.15 K (Hartree): -458.119507
Free energy at 298.15 K (Hartree): -458.160095
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1520.07152651
Atomization energy at 298.15 K (kcal/mol): -1528.539760465
Atomization enthalpy at 298.15 K (kcal/mol): -1536.836684463
Atomization free energy at 298.15 K (kcal/mol): -1416.735226917