Molecule SMILES: CC1(COC1)OCC=O
Rotational constants A, B, C (GHz): 3.75802, 0.8044, 0.7577
Dipole moment mu (Debye): 1.9698
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1523.2476
Zero-point vibrational energy (Hartree): 0.15542
Internal energy at 0 K (Hartree): -460.134306
Internal energy at 298.15 K (Hartree): -460.124465
Enthalpy at 298.15 K (Hartree): -460.123521
Free energy at 298.15 K (Hartree): -460.170706
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1792.9231073631
Atomization energy at 298.15 K (kcal/mol): -1803.6340584841
Atomization enthalpy at 298.15 K (kcal/mol): -1814.302966502
Atomization free energy at 298.15 K (kcal/mol): -1665.9974894421