Molecule SMILES: CC12OC1CC(=O)C2O
Rotational constants A, B, C (GHz): 2.55225, 1.72842, 1.20732
Dipole moment mu (Debye): 3.4145
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1031.8439
Zero-point vibrational energy (Hartree): 0.134353
Internal energy at 0 K (Hartree): -458.976797
Internal energy at 298.15 K (Hartree): -458.968483
Enthalpy at 298.15 K (Hartree): -458.967538
Free energy at 298.15 K (Hartree): -459.009423
Heat capacity at 298.15 K (cal/mol K): 31.619
Atomization energy at 0 K (kcal/mol): -1694.4274121961
Atomization energy at 298.15 K (kcal/mol): -1704.319464072
Atomization enthalpy at 298.15 K (kcal/mol): -1713.801752571
Atomization free energy at 298.15 K (kcal/mol): -1578.5045370811