Molecule SMILES: CC(C)C1(O)C(C)C1O
Rotational constants A, B, C (GHz): 1.9622, 1.33033, 1.20955
Dipole moment mu (Debye): 1.303
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1251.45
Zero-point vibrational energy (Hartree): 0.202124
Internal energy at 0 K (Hartree): -425.414005
Internal energy at 298.15 K (Hartree): -425.40286
Enthalpy at 298.15 K (Hartree): -425.401916
Free energy at 298.15 K (Hartree): -425.449442
Heat capacity at 298.15 K (cal/mol K): 41.505
Atomization energy at 0 K (kcal/mol): -2104.427360089
Atomization energy at 298.15 K (kcal/mol): -2117.874877959
Atomization enthalpy at 298.15 K (kcal/mol): -2130.9157699971
Atomization free energy at 298.15 K (kcal/mol): -1950.411551129