Molecule SMILES: c1c(c(c(nn1)O)N)F
Rotational constants A, B, C (GHz): 2.42144, 1.83925, 1.04602
Dipole moment mu (Debye): 3.6518
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1017.4995
Zero-point vibrational energy (Hartree): 0.089947
Internal energy at 0 K (Hartree): -494.056242
Internal energy at 298.15 K (Hartree): -494.048911
Enthalpy at 298.15 K (Hartree): -494.047967
Free energy at 298.15 K (Hartree): -494.087803
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1338.58337353
Atomization energy at 298.15 K (kcal/mol): -1345.536800759
Atomization enthalpy at 298.15 K (kcal/mol): -1352.647732747
Atomization free energy at 298.15 K (kcal/mol): -1248.15305154