Molecule SMILES: CC1OCC(=O)OC1C
Rotational constants A, B, C (GHz): 2.84041, 1.36653, 1.07203
Dipole moment mu (Debye): 3.9406
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1163.9001
Zero-point vibrational energy (Hartree): 0.158636
Internal energy at 0 K (Hartree): -460.204928
Internal energy at 298.15 K (Hartree): -460.196085
Enthalpy at 298.15 K (Hartree): -460.195141
Free energy at 298.15 K (Hartree): -460.23843
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1837.2390479611
Atomization energy at 298.15 K (kcal/mol): -1848.5762530641
Atomization enthalpy at 298.15 K (kcal/mol): -1859.245161082
Atomization free energy at 298.15 K (kcal/mol): -1708.4949089581