Molecule SMILES: COc1cnc(cn1)F
Rotational constants A, B, C (GHz): 5.19331, 1.03681, 0.86899
Dipole moment mu (Debye): 2.5038
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1226.0724
Zero-point vibrational energy (Hartree): 0.101282
Internal energy at 0 K (Hartree): -478.017874
Internal energy at 298.15 K (Hartree): -478.010433
Enthalpy at 298.15 K (Hartree): -478.009488
Free energy at 298.15 K (Hartree): -478.050188
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1463.1112795621
Atomization energy at 298.15 K (kcal/mol): -1470.884861054
Atomization enthalpy at 298.15 K (kcal/mol): -1478.588161538
Atomization free energy at 298.15 K (kcal/mol): -1366.776097882