Molecule SMILES: CC1C(O)C(C)(C)C1O
Rotational constants A, B, C (GHz): 2.06697, 1.45039, 1.28512
Dipole moment mu (Debye): 2.4426
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1186.3749
Zero-point vibrational energy (Hartree): 0.202797
Internal energy at 0 K (Hartree): -425.418485
Internal energy at 298.15 K (Hartree): -425.407753
Enthalpy at 298.15 K (Hartree): -425.406809
Free energy at 298.15 K (Hartree): -425.453401
Heat capacity at 298.15 K (cal/mol K): 40.604
Atomization energy at 0 K (kcal/mol): -2107.238600409
Atomization energy at 298.15 K (kcal/mol): -2120.9452794961
Atomization enthalpy at 298.15 K (kcal/mol): -2133.986171534
Atomization free energy at 298.15 K (kcal/mol): -1952.89585926