Molecule SMILES: c1c(nc(c(n1)N)O)F
Rotational constants A, B, C (GHz): 3.22058, 1.41012, 0.98143
Dipole moment mu (Debye): 2.3836
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1074.7931
Zero-point vibrational energy (Hartree): 0.090403
Internal energy at 0 K (Hartree): -494.096076
Internal energy at 298.15 K (Hartree): -494.088878
Enthalpy at 298.15 K (Hartree): -494.087934
Free energy at 298.15 K (Hartree): -494.127562
Heat capacity at 298.15 K (cal/mol K): 28.063
Atomization energy at 0 K (kcal/mol): -1363.579567036
Atomization energy at 298.15 K (kcal/mol): -1370.616452962
Atomization enthalpy at 298.15 K (kcal/mol): -1377.7273849501
Atomization free energy at 298.15 K (kcal/mol): -1273.102181871