Molecule SMILES: Cc1c(ncc(n1)O)F
Rotational constants A, B, C (GHz): 3.107, 1.41378, 0.9775
Dipole moment mu (Debye): 2.231
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1107.1278
Zero-point vibrational energy (Hartree): 0.100736
Internal energy at 0 K (Hartree): -478.039875
Internal energy at 298.15 K (Hartree): -478.032207
Enthalpy at 298.15 K (Hartree): -478.031263
Free energy at 298.15 K (Hartree): -478.072546
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1476.917105071
Atomization energy at 298.15 K (kcal/mol): -1484.54824202
Atomization enthalpy at 298.15 K (kcal/mol): -1492.2521700131
Atomization free energy at 298.15 K (kcal/mol): -1380.805944104