Molecule SMILES: CC1(COC(=O)OC1)C
Rotational constants A, B, C (GHz): 3.29025, 1.24106, 1.14507
Dipole moment mu (Debye): 5.8474
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1144.8929
Zero-point vibrational energy (Hartree): 0.158818
Internal energy at 0 K (Hartree): -460.216736
Internal energy at 298.15 K (Hartree): -460.207856
Enthalpy at 298.15 K (Hartree): -460.206912
Free energy at 298.15 K (Hartree): -460.250256
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1844.6486742331
Atomization energy at 298.15 K (kcal/mol): -1855.962661503
Atomization enthalpy at 298.15 K (kcal/mol): -1866.631569521
Atomization free energy at 298.15 K (kcal/mol): -1715.915830392