Molecule SMILES: CC1=CC2COC1(C)O2
Rotational constants A, B, C (GHz): 2.4113, 1.91677, 1.47513
Dipole moment mu (Debye): 1.4668
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 985.2841
Zero-point vibrational energy (Hartree): 0.159118
Internal energy at 0 K (Hartree): -423.034499
Internal energy at 298.15 K (Hartree): -423.026475
Enthalpy at 298.15 K (Hartree): -423.025531
Free energy at 298.15 K (Hartree): -423.066501
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1866.9691693631
Atomization energy at 298.15 K (kcal/mol): -1878.8209318461
Atomization enthalpy at 298.15 K (kcal/mol): -1889.489839864
Atomization free energy at 298.15 K (kcal/mol): -1737.5397905321