Molecule SMILES: CC1OC1C1OCC1=O
Rotational constants A, B, C (GHz): 3.23099, 1.08719, 0.89404
Dipole moment mu (Debye): 2.5806
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1299.0044
Zero-point vibrational energy (Hartree): 0.133275
Internal energy at 0 K (Hartree): -458.931145
Internal energy at 298.15 K (Hartree): -458.922314
Enthalpy at 298.15 K (Hartree): -458.92137
Free energy at 298.15 K (Hartree): -458.965982
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1665.7803713281
Atomization energy at 298.15 K (kcal/mol): -1675.348001051
Atomization enthalpy at 298.15 K (kcal/mol): -1684.830917059
Atomization free energy at 298.15 K (kcal/mol): -1551.244918612