Molecule SMILES: c1c(nc(c(n1)F)N)N
Rotational constants A, B, C (GHz): 3.20243, 1.41916, 0.98468
Dipole moment mu (Debye): 3.178
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1097.0554
Zero-point vibrational energy (Hartree): 0.102441
Internal energy at 0 K (Hartree): -474.216347
Internal energy at 298.15 K (Hartree): -474.208734
Enthalpy at 298.15 K (Hartree): -474.20779
Free energy at 298.15 K (Hartree): -474.24807
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1426.77976348
Atomization energy at 298.15 K (kcal/mol): -1434.444785915
Atomization enthalpy at 298.15 K (kcal/mol): -1442.148713908
Atomization free energy at 298.15 K (kcal/mol): -1329.713533815