Molecule SMILES: OC1CC2OC(=O)CC12
Rotational constants A, B, C (GHz): 2.84061, 1.4794, 1.28346
Dipole moment mu (Debye): 3.7506
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1021.3378
Zero-point vibrational energy (Hartree): 0.136782
Internal energy at 0 K (Hartree): -458.996313
Internal energy at 298.15 K (Hartree): -458.988624
Enthalpy at 298.15 K (Hartree): -458.98768
Free energy at 298.15 K (Hartree): -459.029539
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1706.6738778401
Atomization energy at 298.15 K (kcal/mol): -1716.9581228411
Atomization enthalpy at 298.15 K (kcal/mol): -1726.4410388491
Atomization free energy at 298.15 K (kcal/mol): -1591.127508125