Molecule SMILES: O=CCOC(=O)C1CO1
Rotational constants A, B, C (GHz): 4.38853, 0.84896, 0.79887
Dipole moment mu (Debye): 2.8874
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1399.3767
Zero-point vibrational energy (Hartree): 0.109464
Internal energy at 0 K (Hartree): -494.90217
Internal energy at 298.15 K (Hartree): -494.893234
Enthalpy at 298.15 K (Hartree): -494.89229
Free energy at 298.15 K (Hartree): -494.937627
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1511.2650652041
Atomization energy at 298.15 K (kcal/mol): -1518.989073485
Atomization enthalpy at 298.15 K (kcal/mol): -1527.285997483
Atomization free energy at 298.15 K (kcal/mol): -1410.2336061681