Molecule SMILES: OC1CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.67006, 2.11564, 1.41682
Dipole moment mu (Debye): 2.8053
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 888.5662
Zero-point vibrational energy (Hartree): 0.12895
Internal energy at 0 K (Hartree): -420.830281
Internal energy at 298.15 K (Hartree): -420.822366
Enthalpy at 298.15 K (Hartree): -420.821421
Free energy at 298.15 K (Hartree): -420.862361
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1506.3353545001
Atomization energy at 298.15 K (kcal/mol): -1515.588602214
Atomization enthalpy at 298.15 K (kcal/mol): -1524.478522217
Atomization free energy at 298.15 K (kcal/mol): -1399.196977876