Molecule SMILES: CC12OCC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.44124, 1.53777, 1.35787
Dipole moment mu (Debye): 2.4943
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1029.3207
Zero-point vibrational energy (Hartree): 0.134429
Internal energy at 0 K (Hartree): -458.963739
Internal energy at 298.15 K (Hartree): -458.955395
Enthalpy at 298.15 K (Hartree): -458.954451
Free energy at 298.15 K (Hartree): -458.996407
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1686.2333996741
Atomization energy at 298.15 K (kcal/mol): -1696.1066262801
Atomization enthalpy at 298.15 K (kcal/mol): -1705.5895422881
Atomization free energy at 298.15 K (kcal/mol): -1570.336879937