Molecule SMILES: CC1CC(O)CC2OC12
Rotational constants A, B, C (GHz): 2.41236, 1.46848, 1.02316
Dipole moment mu (Debye): 2.3969
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1209.7858
Zero-point vibrational energy (Hartree): 0.183301
Internal energy at 0 K (Hartree): -424.22802
Internal energy at 298.15 K (Hartree): -424.219361
Enthalpy at 298.15 K (Hartree): -424.218417
Free energy at 298.15 K (Hartree): -424.260981
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -1988.0627186381
Atomization energy at 298.15 K (kcal/mol): -2001.293118394
Atomization enthalpy at 298.15 K (kcal/mol): -2013.148018422
Atomization free energy at 298.15 K (kcal/mol): -1845.864159166