Molecule SMILES: Cc1c(nc(cn1)F)O
Rotational constants A, B, C (GHz): 3.18321, 1.39016, 0.9734
Dipole moment mu (Debye): 1.2495
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1110.369
Zero-point vibrational energy (Hartree): 0.100923
Internal energy at 0 K (Hartree): -478.041304
Internal energy at 298.15 K (Hartree): -478.03376
Enthalpy at 298.15 K (Hartree): -478.032815
Free energy at 298.15 K (Hartree): -478.073544
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1477.8138154321
Atomization energy at 298.15 K (kcal/mol): -1485.522763497
Atomization enthalpy at 298.15 K (kcal/mol): -1493.2260639811
Atomization free energy at 298.15 K (kcal/mol): -1381.4321980861