Molecule SMILES: CC1OCC(=O)C(=O)O1
Rotational constants A, B, C (GHz): 2.89005, 1.46378, 1.01674
Dipole moment mu (Debye): 4.7771
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1114.0892
Zero-point vibrational energy (Hartree): 0.111236
Internal energy at 0 K (Hartree): -494.942248
Internal energy at 298.15 K (Hartree): -494.934107
Enthalpy at 298.15 K (Hartree): -494.933163
Free energy at 298.15 K (Hartree): -494.97561
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1536.4143709061
Atomization energy at 298.15 K (kcal/mol): -1544.637248842
Atomization enthalpy at 298.15 K (kcal/mol): -1552.9341728401
Atomization free energy at 298.15 K (kcal/mol): -1434.068280515