Molecule SMILES: CCOC(=O)C1OC1C
Rotational constants A, B, C (GHz): 4.02828, 0.80156, 0.7686
Dipole moment mu (Debye): 2.945
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1582.5418
Zero-point vibrational energy (Hartree): 0.156552
Internal energy at 0 K (Hartree): -460.181936
Internal energy at 298.15 K (Hartree): -460.17202
Enthalpy at 298.15 K (Hartree): -460.171075
Free energy at 298.15 K (Hartree): -460.2179
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1822.8113610331
Atomization energy at 298.15 K (kcal/mol): -1833.475248979
Atomization enthalpy at 298.15 K (kcal/mol): -1844.143529488
Atomization free energy at 298.15 K (kcal/mol): -1695.612149188