Molecule SMILES: Cc1cocc1OC
Rotational constants A, B, C (GHz): 3.17436, 1.92857, 1.21802
Dipole moment mu (Debye): 0.9932
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 972.3897
Zero-point vibrational energy (Hartree): 0.130271
Internal energy at 0 K (Hartree): -383.758312
Internal energy at 298.15 K (Hartree): -383.750417
Enthalpy at 298.15 K (Hartree): -383.749473
Free energy at 298.15 K (Hartree): -383.790638
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1597.850012042
Atomization energy at 298.15 K (kcal/mol): -1607.116437445
Atomization enthalpy at 298.15 K (kcal/mol): -1616.006984957
Atomization free energy at 298.15 K (kcal/mol): -1491.122026304