Molecule SMILES: CC(C)(O)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.53417, 1.18369, 0.99737
Dipole moment mu (Debye): 2.1994
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1324.3999
Zero-point vibrational energy (Hartree): 0.203173
Internal energy at 0 K (Hartree): -425.420128
Internal energy at 298.15 K (Hartree): -425.40965
Enthalpy at 298.15 K (Hartree): -425.408706
Free energy at 298.15 K (Hartree): -425.454862
Heat capacity at 298.15 K (cal/mol K): 40.34
Atomization energy at 0 K (kcal/mol): -2108.269597696
Atomization energy at 298.15 K (kcal/mol): -2122.135664069
Atomization enthalpy at 298.15 K (kcal/mol): -2135.176556107
Atomization free energy at 298.15 K (kcal/mol): -1953.812649909