Molecule SMILES: CC12OCC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.26063, 1.62953, 1.44962
Dipole moment mu (Debye): 3.7629
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1002.0628
Zero-point vibrational energy (Hartree): 0.132825
Internal energy at 0 K (Hartree): -458.943661
Internal energy at 298.15 K (Hartree): -458.934774
Enthalpy at 298.15 K (Hartree): -458.933829
Free energy at 298.15 K (Hartree): -458.977098
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1673.6342739721
Atomization energy at 298.15 K (kcal/mol): -1683.1667631911
Atomization enthalpy at 298.15 K (kcal/mol): -1692.6490516901
Atomization free energy at 298.15 K (kcal/mol): -1558.220308656