Molecule SMILES: CC1OCC(CO1)C=O
Rotational constants A, B, C (GHz): 4.45077, 0.93849, 0.82147
Dipole moment mu (Debye): 2.4253
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1387.8083
Zero-point vibrational energy (Hartree): 0.158604
Internal energy at 0 K (Hartree): -460.177472
Internal energy at 298.15 K (Hartree): -460.168677
Enthalpy at 298.15 K (Hartree): -460.167733
Free energy at 298.15 K (Hartree): -460.211527
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1820.0101608571
Atomization energy at 298.15 K (kcal/mol): -1831.377486392
Atomization enthalpy at 298.15 K (kcal/mol): -1842.04639441
Atomization free energy at 298.15 K (kcal/mol): -1691.613034331