Molecule SMILES: COc1cc(on1)OC
Rotational constants A, B, C (GHz): 6.49631, 0.89328, 0.79317
Dipole moment mu (Debye): 1.0636
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1408.9799
Zero-point vibrational energy (Hartree): 0.123261
Internal energy at 0 K (Hartree): -475.00256
Internal energy at 298.15 K (Hartree): -474.99377
Enthalpy at 298.15 K (Hartree): -474.992825
Free energy at 298.15 K (Hartree): -475.036616
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1561.9897552191
Atomization energy at 298.15 K (kcal/mol): -1570.693932558
Atomization enthalpy at 298.15 K (kcal/mol): -1579.583225052
Atomization free energy at 298.15 K (kcal/mol): -1453.341591941