Molecule SMILES: CC1C(O)C2OC(=O)C12
Rotational constants A, B, C (GHz): 2.46338, 1.66044, 1.35596
Dipole moment mu (Debye): 3.2162
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 995.9193
Zero-point vibrational energy (Hartree): 0.135946
Internal energy at 0 K (Hartree): -458.972563
Internal energy at 298.15 K (Hartree): -458.964562
Enthalpy at 298.15 K (Hartree): -458.963617
Free energy at 298.15 K (Hartree): -459.005197
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1691.7705390901
Atomization energy at 298.15 K (kcal/mol): -1701.8590012831
Atomization enthalpy at 298.15 K (kcal/mol): -1711.3412897821
Atomization free energy at 298.15 K (kcal/mol): -1575.852684047