Molecule SMILES: COCC1OC(=O)C1C
Rotational constants A, B, C (GHz): 3.22473, 0.91921, 0.78552
Dipole moment mu (Debye): 4.5755
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1487.9696
Zero-point vibrational energy (Hartree): 0.157371
Internal energy at 0 K (Hartree): -460.179888
Internal energy at 298.15 K (Hartree): -460.170216
Enthalpy at 298.15 K (Hartree): -460.169272
Free energy at 298.15 K (Hartree): -460.215281
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1821.5262226011
Atomization energy at 298.15 K (kcal/mol): -1832.343222743
Atomization enthalpy at 298.15 K (kcal/mol): -1843.012130761
Atomization free energy at 298.15 K (kcal/mol): -1693.968703117