Molecule SMILES: OC1C(O)C11COCO1
Rotational constants A, B, C (GHz): 2.9965, 1.22368, 1.20247
Dipole moment mu (Debye): 2.2991
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1102.4846
Zero-point vibrational energy (Hartree): 0.135273
Internal energy at 0 K (Hartree): -496.056453
Internal energy at 298.15 K (Hartree): -496.048029
Enthalpy at 298.15 K (Hartree): -496.047085
Free energy at 298.15 K (Hartree): -496.089806
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1607.7364163371
Atomization energy at 298.15 K (kcal/mol): -1617.558814714
Atomization enthalpy at 298.15 K (kcal/mol): -1627.041730722
Atomization free energy at 298.15 K (kcal/mol): -1492.0137165931