Molecule SMILES: CC1CC(CO)CO1
Rotational constants A, B, C (GHz): 4.47913, 1.21262, 1.1045
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1143.6728
Zero-point vibrational energy (Hartree): 0.177412
Internal energy at 0 K (Hartree): -386.147639
Internal energy at 298.15 K (Hartree): -386.139014
Enthalpy at 298.15 K (Hartree): -386.13807
Free energy at 298.15 K (Hartree): -386.181377
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1841.4709686571
Atomization energy at 298.15 K (kcal/mol): -1853.833523466
Atomization enthalpy at 298.15 K (kcal/mol): -1865.096054998
Atomization free energy at 298.15 K (kcal/mol): -1708.8871020831