Molecule SMILES: CC1C2OC(=O)C(O)C12
Rotational constants A, B, C (GHz): 2.35394, 1.71088, 1.44227
Dipole moment mu (Debye): 3.0366
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 979.8071
Zero-point vibrational energy (Hartree): 0.136196
Internal energy at 0 K (Hartree): -458.985441
Internal energy at 298.15 K (Hartree): -458.977398
Enthalpy at 298.15 K (Hartree): -458.976453
Free energy at 298.15 K (Hartree): -459.018002
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1699.8515999921
Atomization energy at 298.15 K (kcal/mol): -1709.9137068071
Atomization enthalpy at 298.15 K (kcal/mol): -1719.3959953061
Atomization free energy at 298.15 K (kcal/mol): -1583.8879367921