Molecule SMILES: CC(O)CCOC(C)C
Rotational constants A, B, C (GHz): 3.94074, 0.58748, 0.53276
Dipole moment mu (Debye): 0.4703
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 2174.8462
Zero-point vibrational energy (Hartree): 0.225114
Internal energy at 0 K (Hartree): -426.631599
Internal energy at 298.15 K (Hartree): -426.619643
Enthalpy at 298.15 K (Hartree): -426.618699
Free energy at 298.15 K (Hartree): -426.670053
Heat capacity at 298.15 K (cal/mol K): 42.597
Atomization energy at 0 K (kcal/mol): -2240.6269335211
Atomization energy at 298.15 K (kcal/mol): -2255.34264708
Atomization enthalpy at 298.15 K (kcal/mol): -2269.569531128
Atomization free energy at 298.15 K (kcal/mol): -2075.133357442