Molecule SMILES: c1cc(oc1)OC2CC2
Rotational constants A, B, C (GHz): 5.0133, 0.99257, 0.93396
Dipole moment mu (Debye): 1.0883
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1283.1265
Zero-point vibrational energy (Hartree): 0.136084
Internal energy at 0 K (Hartree): -421.824709
Internal energy at 298.15 K (Hartree): -421.816857
Enthalpy at 298.15 K (Hartree): -421.815913
Free energy at 298.15 K (Hartree): -421.858647
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1735.6666761671
Atomization energy at 298.15 K (kcal/mol): -1745.8492647101
Atomization enthalpy at 298.15 K (kcal/mol): -1755.332180718
Atomization free energy at 298.15 K (kcal/mol): -1620.823116532