Molecule SMILES: c1c(c(ncn1)F)N
Rotational constants A, B, C (GHz): 3.45049, 2.35167, 1.40014
Dipole moment mu (Debye): 3.3623
Isotropic polarizability alpha (Bohr^3): 59.63
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 789.6051
Zero-point vibrational energy (Hartree): 0.085891
Internal energy at 0 K (Hartree): -418.862046
Internal energy at 298.15 K (Hartree): -418.855791
Enthalpy at 298.15 K (Hartree): -418.854847
Free energy at 298.15 K (Hartree): -418.892311
Heat capacity at 298.15 K (cal/mol K): 23.766
Atomization energy at 0 K (kcal/mol): -1257.247539477
Atomization energy at 298.15 K (kcal/mol): -1263.987613646
Atomization enthalpy at 298.15 K (kcal/mol): -1270.506177138
Atomization free energy at 298.15 K (kcal/mol): -1175.3871079