Molecule SMILES: Cc1conc1OC
Rotational constants A, B, C (GHz): 3.24345, 1.97598, 1.24703
Dipole moment mu (Debye): 2.0583
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 943.5861
Zero-point vibrational energy (Hartree): 0.118589
Internal energy at 0 K (Hartree): -399.792857
Internal energy at 298.15 K (Hartree): -399.785102
Enthalpy at 298.15 K (Hartree): -399.784158
Free energy at 298.15 K (Hartree): -399.825165
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1470.923139103
Atomization energy at 298.15 K (kcal/mol): -1479.388235513
Atomization enthalpy at 298.15 K (kcal/mol): -1487.68578702
Atomization free energy at 298.15 K (kcal/mol): -1370.56123217