Molecule SMILES: CC1C(O)C11OCC1O
Rotational constants A, B, C (GHz): 2.51547, 1.32014, 1.1602
Dipole moment mu (Debye): 3.5067
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1158.4672
Zero-point vibrational energy (Hartree): 0.156856
Internal energy at 0 K (Hartree): -460.113249
Internal energy at 298.15 K (Hartree): -460.103646
Enthalpy at 298.15 K (Hartree): -460.102702
Free energy at 298.15 K (Hartree): -460.147945
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1779.7096503501
Atomization energy at 298.15 K (kcal/mol): -1790.5699486131
Atomization enthalpy at 298.15 K (kcal/mol): -1801.2388566311
Atomization free energy at 298.15 K (kcal/mol): -1651.714757093