Molecule SMILES: Cc1cc(oc1)COC
Rotational constants A, B, C (GHz): 5.46348, 0.77387, 0.71909
Dipole moment mu (Debye): 1.1661
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1633.2385
Zero-point vibrational energy (Hartree): 0.158185
Internal energy at 0 K (Hartree): -423.047596
Internal energy at 298.15 K (Hartree): -423.038179
Enthalpy at 298.15 K (Hartree): -423.037234
Free energy at 298.15 K (Hartree): -423.082769
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1875.1876547361
Atomization energy at 298.15 K (kcal/mol): -1886.1652971821
Atomization enthalpy at 298.15 K (kcal/mol): -1896.833577691
Atomization free energy at 298.15 K (kcal/mol): -1747.7481069441