Molecule SMILES: COCC1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.55541, 1.10566, 0.9061
Dipole moment mu (Debye): 1.6757
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1371.474
Zero-point vibrational energy (Hartree): 0.180408
Internal energy at 0 K (Hartree): -461.336549
Internal energy at 298.15 K (Hartree): -461.326639
Enthalpy at 298.15 K (Hartree): -461.325695
Free energy at 298.15 K (Hartree): -461.371389
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -1919.4897901361
Atomization energy at 298.15 K (kcal/mol): -1931.934548624
Atomization enthalpy at 298.15 K (kcal/mol): -1943.7894486521
Atomization free energy at 298.15 K (kcal/mol): -1778.2142964031