Molecule SMILES: OC12C3CC1OCC2O3
Rotational constants A, B, C (GHz): 2.2648, 1.9132, 1.87134
Dipole moment mu (Debye): 1.7522
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 881.2388
Zero-point vibrational energy (Hartree): 0.136453
Internal energy at 0 K (Hartree): -458.925343
Internal energy at 298.15 K (Hartree): -458.918061
Enthalpy at 298.15 K (Hartree): -458.917117
Free energy at 298.15 K (Hartree): -458.957003
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1662.1395641101
Atomization energy at 298.15 K (kcal/mol): -1672.6792052741
Atomization enthalpy at 298.15 K (kcal/mol): -1682.1621212821
Atomization free energy at 298.15 K (kcal/mol): -1545.6105153011