Molecule SMILES: CC(O)C(CO)C1CC1
Rotational constants A, B, C (GHz): 1.83248, 1.34024, 0.92
Dipole moment mu (Debye): 2.5295
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1376.7904
Zero-point vibrational energy (Hartree): 0.204257
Internal energy at 0 K (Hartree): -425.405763
Internal energy at 298.15 K (Hartree): -425.395171
Enthalpy at 298.15 K (Hartree): -425.394227
Free energy at 298.15 K (Hartree): -425.441309
Heat capacity at 298.15 K (cal/mol K): 39.459
Atomization energy at 0 K (kcal/mol): -2099.255430911
Atomization energy at 298.15 K (kcal/mol): -2113.049961258
Atomization enthalpy at 298.15 K (kcal/mol): -2126.090853296
Atomization free energy at 298.15 K (kcal/mol): -1945.308020432