Molecule SMILES: c1c(nc(nc1F)N)O
Rotational constants A, B, C (GHz): 2.05588, 1.83391, 0.96954
Dipole moment mu (Debye): 2.7671
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1087.6391
Zero-point vibrational energy (Hartree): 0.090915
Internal energy at 0 K (Hartree): -494.12059
Internal energy at 298.15 K (Hartree): -494.113371
Enthalpy at 298.15 K (Hartree): -494.112426
Free energy at 298.15 K (Hartree): -494.15217
Heat capacity at 298.15 K (cal/mol K): 27.89
Atomization energy at 0 K (kcal/mol): -1378.962322662
Atomization energy at 298.15 K (kcal/mol): -1385.986030899
Atomization enthalpy at 298.15 K (kcal/mol): -1393.096335378
Atomization free energy at 298.15 K (kcal/mol): -1288.543923343