Molecule SMILES: O=C1CC2OC(=O)CC12
Rotational constants A, B, C (GHz): 3.28611, 1.36413, 1.16541
Dipole moment mu (Debye): 3.81
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1037.4057
Zero-point vibrational energy (Hartree): 0.11279
Internal energy at 0 K (Hartree): -457.816614
Internal energy at 298.15 K (Hartree): -457.809419
Enthalpy at 298.15 K (Hartree): -457.808475
Free energy at 298.15 K (Hartree): -457.849032
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1594.2537579631
Atomization energy at 298.15 K (kcal/mol): -1603.070886922
Atomization enthalpy at 298.15 K (kcal/mol): -1611.3678109201
Atomization free energy at 298.15 K (kcal/mol): -1491.571322748