Molecule SMILES: CC1(O)C2OC(=O)OC12
Rotational constants A, B, C (GHz): 3.81616, 1.2597, 1.22073
Dipole moment mu (Debye): 4.4984
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1031.9211
Zero-point vibrational energy (Hartree): 0.111406
Internal energy at 0 K (Hartree): -494.921143
Internal energy at 298.15 K (Hartree): -494.913317
Enthalpy at 298.15 K (Hartree): -494.912373
Free energy at 298.15 K (Hartree): -494.953427
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1523.1707934611
Atomization energy at 298.15 K (kcal/mol): -1531.591336732
Atomization enthalpy at 298.15 K (kcal/mol): -1539.88826073
Atomization free energy at 298.15 K (kcal/mol): -1420.148248368