Molecule SMILES: OC1CC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.28576, 1.79841, 1.26826
Dipole moment mu (Debye): 3.9162
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1009.5148
Zero-point vibrational energy (Hartree): 0.136491
Internal energy at 0 K (Hartree): -458.970967
Internal energy at 298.15 K (Hartree): -458.963242
Enthalpy at 298.15 K (Hartree): -458.962298
Free energy at 298.15 K (Hartree): -459.003547
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1690.7690347261
Atomization energy at 298.15 K (kcal/mol): -1701.030689403
Atomization enthalpy at 298.15 K (kcal/mol): -1710.513605411
Atomization free energy at 298.15 K (kcal/mol): -1574.8172941971