Molecule SMILES: Cc1cnc(nc1O)F
Rotational constants A, B, C (GHz): 3.2202, 1.38931, 0.97641
Dipole moment mu (Debye): 3.0389
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1108.1172
Zero-point vibrational energy (Hartree): 0.101732
Internal energy at 0 K (Hartree): -478.054481
Internal energy at 298.15 K (Hartree): -478.047025
Enthalpy at 298.15 K (Hartree): -478.046081
Free energy at 298.15 K (Hartree): -478.086622
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1486.082501525
Atomization energy at 298.15 K (kcal/mol): -1493.8466703821
Atomization enthalpy at 298.15 K (kcal/mol): -1501.5505983751
Atomization free energy at 298.15 K (kcal/mol): -1389.638760788