Molecule SMILES: COCC(OC)C(C)C
Rotational constants A, B, C (GHz): 2.13915, 1.03555, 0.74202
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1644.2462
Zero-point vibrational energy (Hartree): 0.225266
Internal energy at 0 K (Hartree): -426.610597
Internal energy at 298.15 K (Hartree): -426.598579
Enthalpy at 298.15 K (Hartree): -426.597635
Free energy at 298.15 K (Hartree): -426.648654
Heat capacity at 298.15 K (cal/mol K): 41.982
Atomization energy at 0 K (kcal/mol): -2227.447989503
Atomization energy at 298.15 K (kcal/mol): -2242.124797504
Atomization enthalpy at 298.15 K (kcal/mol): -2256.351681552
Atomization free energy at 298.15 K (kcal/mol): -2061.705292351