Molecule SMILES: c1c(c(nc(n1)F)N)N
Rotational constants A, B, C (GHz): 3.25546, 1.39546, 0.97993
Dipole moment mu (Debye): 5.1604
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1095.2415
Zero-point vibrational energy (Hartree): 0.103434
Internal energy at 0 K (Hartree): -474.221315
Internal energy at 298.15 K (Hartree): -474.213915
Enthalpy at 298.15 K (Hartree): -474.21297
Free energy at 298.15 K (Hartree): -474.253007
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1429.897228192
Atomization energy at 298.15 K (kcal/mol): -1437.695910044
Atomization enthalpy at 298.15 K (kcal/mol): -1445.399210528
Atomization free energy at 298.15 K (kcal/mol): -1332.811545748