Molecule SMILES: CNc1c(nccn1)F
Rotational constants A, B, C (GHz): 2.63419, 1.59313, 0.99951
Dipole moment mu (Debye): 2.2099
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1116.0191
Zero-point vibrational energy (Hartree): 0.113592
Internal energy at 0 K (Hartree): -458.147628
Internal energy at 298.15 K (Hartree): -458.139633
Enthalpy at 298.15 K (Hartree): -458.138689
Free energy at 298.15 K (Hartree): -458.180647
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1532.262143853
Atomization energy at 298.15 K (kcal/mol): -1540.576638103
Atomization enthalpy at 298.15 K (kcal/mol): -1548.873562101
Atomization free energy at 298.15 K (kcal/mol): -1429.631791885