Molecule SMILES: CC12OC1C1(C)OC21C
Rotational constants A, B, C (GHz): 2.45261, 1.64661, 1.26892
Dipole moment mu (Debye): 3.4193
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1085.3911
Zero-point vibrational energy (Hartree): 0.155088
Internal energy at 0 K (Hartree): -422.955568
Internal energy at 298.15 K (Hartree): -422.946378
Enthalpy at 298.15 K (Hartree): -422.945434
Free energy at 298.15 K (Hartree): -422.988739
Heat capacity at 298.15 K (cal/mol K): 34.936
Atomization energy at 0 K (kcal/mol): -1817.4392564841
Atomization energy at 298.15 K (kcal/mol): -1828.559343473
Atomization enthalpy at 298.15 K (kcal/mol): -1839.228251491
Atomization free energy at 298.15 K (kcal/mol): -1688.7434356741