Molecule SMILES: COc1ncnc(n1)F
Rotational constants A, B, C (GHz): 4.10786, 1.21113, 0.94091
Dipole moment mu (Debye): 3.2132
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1137.266
Zero-point vibrational energy (Hartree): 0.090483
Internal energy at 0 K (Hartree): -494.09256
Internal energy at 298.15 K (Hartree): -494.085339
Enthalpy at 298.15 K (Hartree): -494.084395
Free energy at 298.15 K (Hartree): -494.124714
Heat capacity at 298.15 K (cal/mol K): 25.661
Atomization energy at 0 K (kcal/mol): -1361.373245392
Atomization energy at 298.15 K (kcal/mol): -1368.395698611
Atomization enthalpy at 298.15 K (kcal/mol): -1375.506630599
Atomization free energy at 298.15 K (kcal/mol): -1271.315036239