Molecule SMILES: O=C1CC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.31515, 1.87083, 1.18151
Dipole moment mu (Debye): 1.9677
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 999.9745
Zero-point vibrational energy (Hartree): 0.112418
Internal energy at 0 K (Hartree): -457.778292
Internal energy at 298.15 K (Hartree): -457.770945
Enthalpy at 298.15 K (Hartree): -457.77
Free energy at 298.15 K (Hartree): -457.810687
Heat capacity at 298.15 K (cal/mol K): 27.336
Atomization energy at 0 K (kcal/mol): -1570.2063580651
Atomization energy at 298.15 K (kcal/mol): -1578.928105656
Atomization enthalpy at 298.15 K (kcal/mol): -1587.224402145
Atomization free energy at 298.15 K (kcal/mol): -1467.509490143