Molecule SMILES: CC12OCC1OC2C=O
Rotational constants A, B, C (GHz): 2.47096, 1.501, 1.31665
Dipole moment mu (Debye): 3.347
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1042.6422
Zero-point vibrational energy (Hartree): 0.133534
Internal energy at 0 K (Hartree): -458.927153
Internal energy at 298.15 K (Hartree): -458.918729
Enthalpy at 298.15 K (Hartree): -458.917785
Free energy at 298.15 K (Hartree): -458.960605
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1663.2753554001
Atomization energy at 298.15 K (kcal/mol): -1673.098381286
Atomization enthalpy at 298.15 K (kcal/mol): -1682.581297294
Atomization free energy at 298.15 K (kcal/mol): -1547.8708027191