Molecule SMILES: CC(CO)C1(O)CC1C
Rotational constants A, B, C (GHz): 2.15346, 1.17184, 0.96439
Dipole moment mu (Debye): 0.2361
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1371.1332
Zero-point vibrational energy (Hartree): 0.202818
Internal energy at 0 K (Hartree): -425.410716
Internal energy at 298.15 K (Hartree): -425.399753
Enthalpy at 298.15 K (Hartree): -425.398809
Free energy at 298.15 K (Hartree): -425.446294
Heat capacity at 298.15 K (cal/mol K): 40.757
Atomization energy at 0 K (kcal/mol): -2102.363482988
Atomization energy at 298.15 K (kcal/mol): -2115.925207496
Atomization enthalpy at 298.15 K (kcal/mol): -2128.9660995341
Atomization free energy at 298.15 K (kcal/mol): -1948.436152797