Molecule SMILES: CC(=O)C1CC2OCC12
Rotational constants A, B, C (GHz): 3.08982, 1.23659, 1.18562
Dipole moment mu (Debye): 3.8517
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1141.8317
Zero-point vibrational energy (Hartree): 0.158327
Internal energy at 0 K (Hartree): -423.008311
Internal energy at 298.15 K (Hartree): -422.999703
Enthalpy at 298.15 K (Hartree): -422.998758
Free energy at 298.15 K (Hartree): -423.042652
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1850.5359636711
Atomization energy at 298.15 K (kcal/mol): -1862.0212608981
Atomization enthalpy at 298.15 K (kcal/mol): -1872.689541407
Atomization free energy at 298.15 K (kcal/mol): -1722.5743283911