Molecule SMILES: CC1(O)C2OC(=O)C12C
Rotational constants A, B, C (GHz): 2.49875, 1.55669, 1.25669
Dipole moment mu (Debye): 3.9241
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1048.9078
Zero-point vibrational energy (Hartree): 0.133234
Internal energy at 0 K (Hartree): -458.963663
Internal energy at 298.15 K (Hartree): -458.954734
Enthalpy at 298.15 K (Hartree): -458.953789
Free energy at 298.15 K (Hartree): -458.996732
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1686.1857089901
Atomization energy at 298.15 K (kcal/mol): -1695.691842831
Atomization enthalpy at 298.15 K (kcal/mol): -1705.17413133
Atomization free energy at 298.15 K (kcal/mol): -1570.540820362