Molecule SMILES: COC1(C)COC(=O)O1
Rotational constants A, B, C (GHz): 2.76425, 1.34007, 1.18799
Dipole moment mu (Debye): 5.0067
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1107.9996
Zero-point vibrational energy (Hartree): 0.134714
Internal energy at 0 K (Hartree): -496.153685
Internal energy at 298.15 K (Hartree): -496.144967
Enthalpy at 298.15 K (Hartree): -496.144022
Free energy at 298.15 K (Hartree): -496.187398
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1668.7503714251
Atomization energy at 298.15 K (kcal/mol): -1678.388282156
Atomization enthalpy at 298.15 K (kcal/mol): -1687.870570655
Atomization free energy at 298.15 K (kcal/mol): -1553.253574921