Molecule SMILES: CC1C2OCC(=O)OC12
Rotational constants A, B, C (GHz): 2.96914, 1.44699, 1.25385
Dipole moment mu (Debye): 3.5878
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1044.552
Zero-point vibrational energy (Hartree): 0.136109
Internal energy at 0 K (Hartree): -458.972568
Internal energy at 298.15 K (Hartree): -458.964636
Enthalpy at 298.15 K (Hartree): -458.963692
Free energy at 298.15 K (Hartree): -459.005327
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1691.7736766351
Atomization energy at 298.15 K (kcal/mol): -1701.905436949
Atomization enthalpy at 298.15 K (kcal/mol): -1711.388352957
Atomization free energy at 298.15 K (kcal/mol): -1575.9342602171