Molecule SMILES: Cc1ncc(c(n1)F)O
Rotational constants A, B, C (GHz): 3.20002, 1.39718, 0.97842
Dipole moment mu (Debye): 1.0483
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1119.7727
Zero-point vibrational energy (Hartree): 0.100621
Internal energy at 0 K (Hartree): -478.0364
Internal energy at 298.15 K (Hartree): -478.028595
Enthalpy at 298.15 K (Hartree): -478.027651
Free energy at 298.15 K (Hartree): -478.069322
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1474.7365112961
Atomization energy at 298.15 K (kcal/mol): -1482.281679512
Atomization enthalpy at 298.15 K (kcal/mol): -1489.985607505
Atomization free energy at 298.15 K (kcal/mol): -1378.782855088