Molecule SMILES: c1c(nc(c(n1)F)O)N
Rotational constants A, B, C (GHz): 3.18826, 1.42838, 0.98716
Dipole moment mu (Debye): 4.2493
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1077.7242
Zero-point vibrational energy (Hartree): 0.090283
Internal energy at 0 K (Hartree): -494.092499
Internal energy at 298.15 K (Hartree): -494.08524
Enthalpy at 298.15 K (Hartree): -494.084296
Free energy at 298.15 K (Hartree): -494.124066
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1361.334967343
Atomization energy at 298.15 K (kcal/mol): -1368.33357522
Atomization enthalpy at 298.15 K (kcal/mol): -1375.444507208
Atomization free energy at 298.15 K (kcal/mol): -1270.908410407