Molecule SMILES: CC(O)C1COC(=O)C1
Rotational constants A, B, C (GHz): 3.05081, 1.10932, 0.92447
Dipole moment mu (Debye): 5.447
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1289.7102
Zero-point vibrational energy (Hartree): 0.159088
Internal energy at 0 K (Hartree): -460.211049
Internal energy at 298.15 K (Hartree): -460.202104
Enthalpy at 298.15 K (Hartree): -460.20116
Free energy at 298.15 K (Hartree): -460.245143
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -1841.0800305501
Atomization energy at 298.15 K (kcal/mol): -1852.3532297351
Atomization enthalpy at 298.15 K (kcal/mol): -1863.0221377531
Atomization free energy at 298.15 K (kcal/mol): -1712.7073768751