Molecule SMILES: OC12CC(O)(C1)C21CC1
Rotational constants A, B, C (GHz): 2.12586, 1.87685, 1.30869
Dipole moment mu (Debye): 2.4522
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1037.0067
Zero-point vibrational energy (Hartree): 0.157811
Internal energy at 0 K (Hartree): -422.954568
Internal energy at 298.15 K (Hartree): -422.945981
Enthalpy at 298.15 K (Hartree): -422.945037
Free energy at 298.15 K (Hartree): -422.987064
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1816.8117474841
Atomization energy at 298.15 K (kcal/mol): -1828.3102224001
Atomization enthalpy at 298.15 K (kcal/mol): -1838.979130418
Atomization free energy at 298.15 K (kcal/mol): -1687.692358099