Molecule SMILES: CC12OC1C1COC2O1
Rotational constants A, B, C (GHz): 3.09284, 1.75358, 1.64998
Dipole moment mu (Debye): 1.8627
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 895.1704
Zero-point vibrational energy (Hartree): 0.137069
Internal energy at 0 K (Hartree): -458.93446
Internal energy at 298.15 K (Hartree): -458.927647
Enthalpy at 298.15 K (Hartree): -458.926703
Free energy at 298.15 K (Hartree): -458.965334
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1667.8605636631
Atomization energy at 298.15 K (kcal/mol): -1678.694506548
Atomization enthalpy at 298.15 K (kcal/mol): -1688.177422556
Atomization free energy at 298.15 K (kcal/mol): -1550.8382927801