Molecule SMILES: CC1C(O)C(O)C11CC1
Rotational constants A, B, C (GHz): 1.99909, 1.7687, 1.16752
Dipole moment mu (Debye): 1.0736
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1138.1617
Zero-point vibrational energy (Hartree): 0.181463
Internal energy at 0 K (Hartree): -424.199664
Internal energy at 298.15 K (Hartree): -424.190205
Enthalpy at 298.15 K (Hartree): -424.189261
Free energy at 298.15 K (Hartree): -424.2336
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -1970.269073434
Atomization energy at 298.15 K (kcal/mol): -1982.99746599
Atomization enthalpy at 298.15 K (kcal/mol): -1994.852366018
Atomization free energy at 298.15 K (kcal/mol): -1828.682335237