Molecule SMILES: NC1=CN=C(F)NC1=N
Rotational constants A, B, C (GHz): 3.29524, 1.37817, 0.97261
Dipole moment mu (Debye): 1.6629
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1097.9813
Zero-point vibrational energy (Hartree): 0.103064
Internal energy at 0 K (Hartree): -474.198127
Internal energy at 298.15 K (Hartree): -474.19075
Enthalpy at 298.15 K (Hartree): -474.189806
Free energy at 298.15 K (Hartree): -474.229786
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1415.3465495
Atomization energy at 298.15 K (kcal/mol): -1423.159664059
Atomization enthalpy at 298.15 K (kcal/mol): -1430.863592052
Atomization free energy at 298.15 K (kcal/mol): -1318.240159259