Molecule SMILES: OC12CC3CC1(O)C23O
Rotational constants A, B, C (GHz): 1.95808, 1.80905, 1.73493
Dipole moment mu (Debye): 1.3044
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 948.6945
Zero-point vibrational energy (Hartree): 0.134694
Internal energy at 0 K (Hartree): -458.888675
Internal energy at 298.15 K (Hartree): -458.880457
Enthalpy at 298.15 K (Hartree): -458.879513
Free energy at 298.15 K (Hartree): -458.920726
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1639.1300640981
Atomization energy at 298.15 K (kcal/mol): -1649.082356838
Atomization enthalpy at 298.15 K (kcal/mol): -1658.565272846
Atomization free energy at 298.15 K (kcal/mol): -1522.846371308