Molecule SMILES: CC1(O)CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.8106, 1.4988, 1.2348
Dipole moment mu (Debye): 4.1326
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1036.0368
Zero-point vibrational energy (Hartree): 0.134634
Internal energy at 0 K (Hartree): -458.974077
Internal energy at 298.15 K (Hartree): -458.965884
Enthalpy at 298.15 K (Hartree): -458.96494
Free energy at 298.15 K (Hartree): -459.006769
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1692.7205877161
Atomization energy at 298.15 K (kcal/mol): -1702.6885681811
Atomization enthalpy at 298.15 K (kcal/mol): -1712.1714841891
Atomization free energy at 298.15 K (kcal/mol): -1576.839128195