Molecule SMILES: CC1OC(=O)OC1(C)C
Rotational constants A, B, C (GHz): 2.28873, 1.57494, 1.23887
Dipole moment mu (Debye): 5.3671
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1102.5548
Zero-point vibrational energy (Hartree): 0.157969
Internal energy at 0 K (Hartree): -460.236802
Internal energy at 298.15 K (Hartree): -460.227869
Enthalpy at 298.15 K (Hartree): -460.226924
Free energy at 298.15 K (Hartree): -460.270098
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1857.2402698271
Atomization energy at 298.15 K (kcal/mol): -1868.5209991201
Atomization enthalpy at 298.15 K (kcal/mol): -1879.1892796291
Atomization free energy at 298.15 K (kcal/mol): -1728.36686397