Molecule SMILES: OC1C2OC2C2(O)CC12
Rotational constants A, B, C (GHz): 2.88279, 1.60597, 1.30672
Dipole moment mu (Debye): 1.8997
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 985.7529
Zero-point vibrational energy (Hartree): 0.135709
Internal energy at 0 K (Hartree): -458.921671
Internal energy at 298.15 K (Hartree): -458.913966
Enthalpy at 298.15 K (Hartree): -458.913022
Free energy at 298.15 K (Hartree): -458.953454
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1659.8353510621
Atomization energy at 298.15 K (kcal/mol): -1670.1095559191
Atomization enthalpy at 298.15 K (kcal/mol): -1679.592471927
Atomization free energy at 298.15 K (kcal/mol): -1543.38348586