Molecule SMILES: CCOC(=O)C(C)CO
Rotational constants A, B, C (GHz): 3.80784, 0.75041, 0.6768
Dipole moment mu (Debye): 0.6276
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1726.1392
Zero-point vibrational energy (Hartree): 0.179504
Internal energy at 0 K (Hartree): -461.401726
Internal energy at 298.15 K (Hartree): -461.390574
Enthalpy at 298.15 K (Hartree): -461.389629
Free energy at 298.15 K (Hartree): -461.439348
Heat capacity at 298.15 K (cal/mol K): 38.357
Atomization energy at 0 K (kcal/mol): -1960.3889442291
Atomization energy at 298.15 K (kcal/mol): -1972.054336539
Atomization enthalpy at 298.15 K (kcal/mol): -1983.908609058
Atomization free energy at 298.15 K (kcal/mol): -1820.859180534