Molecule SMILES: CC1CC2OC(=O)OC12
Rotational constants A, B, C (GHz): 3.06851, 1.46294, 1.20688
Dipole moment mu (Debye): 5.1492
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2912
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1053.1815
Zero-point vibrational energy (Hartree): 0.137082
Internal energy at 0 K (Hartree): -459.011054
Internal energy at 298.15 K (Hartree): -459.003538
Enthalpy at 298.15 K (Hartree): -459.002594
Free energy at 298.15 K (Hartree): -459.04361
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1715.9239880091
Atomization energy at 298.15 K (kcal/mol): -1726.316792067
Atomization enthalpy at 298.15 K (kcal/mol): -1735.799708075
Atomization free energy at 298.15 K (kcal/mol): -1599.957187264