Molecule SMILES: CC12OCC3(O)C1CC23
Rotational constants A, B, C (GHz): 2.89161, 1.84461, 1.32697
Dipole moment mu (Debye): 1.2649
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 985.3131
Zero-point vibrational energy (Hartree): 0.15942
Internal energy at 0 K (Hartree): -422.986092
Internal energy at 298.15 K (Hartree): -422.978412
Enthalpy at 298.15 K (Hartree): -422.977468
Free energy at 298.15 K (Hartree): -423.017521
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1836.5933412
Atomization energy at 298.15 K (kcal/mol): -1848.6609667791
Atomization enthalpy at 298.15 K (kcal/mol): -1859.329874797
Atomization free energy at 298.15 K (kcal/mol): -1706.8043997121