Molecule SMILES: Cc1c(cc(cn1)O)F
Rotational constants A, B, C (GHz): 3.10595, 1.3383, 0.94073
Dipole moment mu (Debye): 2.4776
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1162.8012
Zero-point vibrational energy (Hartree): 0.112076
Internal energy at 0 K (Hartree): -461.975541
Internal energy at 298.15 K (Hartree): -461.967573
Enthalpy at 298.15 K (Hartree): -461.966629
Free energy at 298.15 K (Hartree): -462.008235
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1585.1511124091
Atomization energy at 298.15 K (kcal/mol): -1593.483176911
Atomization enthalpy at 298.15 K (kcal/mol): -1601.7801009091
Atomization free energy at 298.15 K (kcal/mol): -1482.677010182