Molecule SMILES: CC12OCC1OC1CC21
Rotational constants A, B, C (GHz): 2.52092, 1.82819, 1.56585
Dipole moment mu (Debye): 1.2765
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 957.2212
Zero-point vibrational energy (Hartree): 0.159684
Internal energy at 0 K (Hartree): -422.997981
Internal energy at 298.15 K (Hartree): -422.99041
Enthalpy at 298.15 K (Hartree): -422.989466
Free energy at 298.15 K (Hartree): -423.029738
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1844.053795701
Atomization energy at 298.15 K (kcal/mol): -1856.189819761
Atomization enthalpy at 298.15 K (kcal/mol): -1866.858727779
Atomization free energy at 298.15 K (kcal/mol): -1714.470677165