Molecule SMILES: CC12OC(CC1O)C2=O
Rotational constants A, B, C (GHz): 2.5215, 1.73141, 1.3397
Dipole moment mu (Debye): 1.3736
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 987.5754
Zero-point vibrational energy (Hartree): 0.135133
Internal energy at 0 K (Hartree): -458.957627
Internal energy at 298.15 K (Hartree): -458.949543
Enthalpy at 298.15 K (Hartree): -458.948598
Free energy at 298.15 K (Hartree): -458.99004
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1682.3980646661
Atomization energy at 298.15 K (kcal/mol): -1692.4344436121
Atomization enthalpy at 298.15 K (kcal/mol): -1701.9167321111
Atomization free energy at 298.15 K (kcal/mol): -1566.3415301341