Molecule SMILES: c1c(c(c(cn1)N)F)N
Rotational constants A, B, C (GHz): 2.31339, 1.85958, 1.03293
Dipole moment mu (Debye): 2.9666
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1070.6622
Zero-point vibrational energy (Hartree): 0.114221
Internal energy at 0 K (Hartree): -458.14672
Internal energy at 298.15 K (Hartree): -458.138848
Enthalpy at 298.15 K (Hartree): -458.137904
Free energy at 298.15 K (Hartree): -458.178594
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1531.692365681
Atomization energy at 298.15 K (kcal/mol): -1540.084043538
Atomization enthalpy at 298.15 K (kcal/mol): -1548.380967536
Atomization free energy at 298.15 K (kcal/mol): -1428.343515908