Molecule SMILES: OC1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 3.19893, 2.29174, 1.61755
Dipole moment mu (Debye): 3.5716
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 780.1395
Zero-point vibrational energy (Hartree): 0.107553
Internal energy at 0 K (Hartree): -419.680057
Internal energy at 298.15 K (Hartree): -419.673358
Enthalpy at 298.15 K (Hartree): -419.672414
Free energy at 298.15 K (Hartree): -419.71117
Heat capacity at 298.15 K (cal/mol K): 25.111
Atomization energy at 0 K (kcal/mol): -1412.411062398
Atomization energy at 298.15 K (kcal/mol): -1420.650255568
Atomization enthalpy at 298.15 K (kcal/mol): -1428.35481107
Atomization free energy at 298.15 K (kcal/mol): -1318.036846343