Molecule SMILES: CC(C)OCC(=O)OC
Rotational constants A, B, C (GHz): 3.40694, 0.76841, 0.65514
Dipole moment mu (Debye): 1.6896
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1764.2088
Zero-point vibrational energy (Hartree): 0.178562
Internal energy at 0 K (Hartree): -461.389953
Internal energy at 298.15 K (Hartree): -461.378765
Enthalpy at 298.15 K (Hartree): -461.37782
Free energy at 298.15 K (Hartree): -461.428507
Heat capacity at 298.15 K (cal/mol K): 38.012
Atomization energy at 0 K (kcal/mol): -1953.0012807721
Atomization energy at 298.15 K (kcal/mol): -1964.644082758
Atomization enthalpy at 298.15 K (kcal/mol): -1976.498355277
Atomization free energy at 298.15 K (kcal/mol): -1814.056355465