Molecule SMILES: CC1CC(C)(O)C(C)O1
Rotational constants A, B, C (GHz): 2.23166, 1.48707, 1.19521
Dipole moment mu (Debye): 2.6021
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1198.2249
Zero-point vibrational energy (Hartree): 0.203782
Internal energy at 0 K (Hartree): -425.449636
Internal energy at 298.15 K (Hartree): -425.439505
Enthalpy at 298.15 K (Hartree): -425.438561
Free energy at 298.15 K (Hartree): -425.483968
Heat capacity at 298.15 K (cal/mol K): 38.858
Atomization energy at 0 K (kcal/mol): -2126.7861332681
Atomization energy at 298.15 K (kcal/mol): -2140.8699452641
Atomization enthalpy at 298.15 K (kcal/mol): -2153.910837302
Atomization free energy at 298.15 K (kcal/mol): -1972.0769268631