Molecule SMILES: OCC12CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 4.50525, 0.98946, 0.94279
Dipole moment mu (Debye): 1.8458
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1301.1575
Zero-point vibrational energy (Hartree): 0.158247
Internal energy at 0 K (Hartree): -422.965076
Internal energy at 298.15 K (Hartree): -422.956548
Enthalpy at 298.15 K (Hartree): -422.955604
Free energy at 298.15 K (Hartree): -422.998452
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1823.4056120561
Atomization energy at 298.15 K (kcal/mol): -1834.941110003
Atomization enthalpy at 298.15 K (kcal/mol): -1845.610018021
Atomization free energy at 298.15 K (kcal/mol): -1694.838430591