Molecule SMILES: CC1(O)C(O)C2CC12O
Rotational constants A, B, C (GHz): 2.13665, 1.7374, 1.31041
Dipole moment mu (Debye): 2.0799
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1047.4815
Zero-point vibrational energy (Hartree): 0.156685
Internal energy at 0 K (Hartree): -460.127426
Internal energy at 298.15 K (Hartree): -460.118044
Enthalpy at 298.15 K (Hartree): -460.1171
Free energy at 298.15 K (Hartree): -460.160685
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -1788.6058454431
Atomization energy at 298.15 K (kcal/mol): -1799.604823195
Atomization enthalpy at 298.15 K (kcal/mol): -1810.273731213
Atomization free energy at 298.15 K (kcal/mol): -1659.709221753