Molecule SMILES: COc1ccoc1
Rotational constants A, B, C (GHz): 7.59039, 2.03649, 1.62227
Dipole moment mu (Debye): 0.9543
Isotropic polarizability alpha (Bohr^3): 55.31
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 727.1103
Zero-point vibrational energy (Hartree): 0.102566
Internal energy at 0 K (Hartree): -344.463291
Internal energy at 298.15 K (Hartree): -344.457126
Enthalpy at 298.15 K (Hartree): -344.456181
Free energy at 298.15 K (Hartree): -344.493322
Heat capacity at 298.15 K (cal/mol K): 22.554
Atomization energy at 0 K (kcal/mol): -1316.9123502151
Atomization energy at 298.15 K (kcal/mol): -1324.598080447
Atomization enthalpy at 298.15 K (kcal/mol): -1331.709639944
Atomization free energy at 298.15 K (kcal/mol): -1231.242311499