Molecule SMILES: CC1OC2C(O)C12
Rotational constants A, B, C (GHz): 4.0634, 2.80079, 2.2985
Dipole moment mu (Debye): 1.6839
Isotropic polarizability alpha (Bohr^3): 56.11
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 641.845
Zero-point vibrational energy (Hartree): 0.124948
Internal energy at 0 K (Hartree): -345.604177
Internal energy at 298.15 K (Hartree): -345.597757
Enthalpy at 298.15 K (Hartree): -345.596813
Free energy at 298.15 K (Hartree): -345.634059
Heat capacity at 298.15 K (cal/mol K): 24.821
Atomization energy at 0 K (kcal/mol): -1404.976963275
Atomization energy at 298.15 K (kcal/mol): -1414.2797842
Atomization enthalpy at 298.15 K (kcal/mol): -1422.577963216
Atomization free energy at 298.15 K (kcal/mol): -1305.842463946