Molecule SMILES: OC1CC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.45231, 1.7117, 1.16743
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1037.8338
Zero-point vibrational energy (Hartree): 0.136447
Internal energy at 0 K (Hartree): -458.959998
Internal energy at 298.15 K (Hartree): -458.952182
Enthalpy at 298.15 K (Hartree): -458.951237
Free energy at 298.15 K (Hartree): -458.99258
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1683.8858885051
Atomization energy at 298.15 K (kcal/mol): -1694.090439863
Atomization enthalpy at 298.15 K (kcal/mol): -1703.572728362
Atomization free energy at 298.15 K (kcal/mol): -1567.935402994