Molecule SMILES: CC12OCC1C(O)C2=O
Rotational constants A, B, C (GHz): 2.35489, 1.71576, 1.28932
Dipole moment mu (Debye): 2.56
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1024.6677
Zero-point vibrational energy (Hartree): 0.133765
Internal energy at 0 K (Hartree): -458.937924
Internal energy at 298.15 K (Hartree): -458.929119
Enthalpy at 298.15 K (Hartree): -458.928175
Free energy at 298.15 K (Hartree): -458.971482
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1670.0342548391
Atomization energy at 298.15 K (kcal/mol): -1679.618199796
Atomization enthalpy at 298.15 K (kcal/mol): -1689.101115804
Atomization free energy at 298.15 K (kcal/mol): -1554.696218112