Molecule SMILES: OC1CC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.54873, 1.71834, 1.28843
Dipole moment mu (Debye): 4.1834
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 998.5683
Zero-point vibrational energy (Hartree): 0.136814
Internal energy at 0 K (Hartree): -458.982982
Internal energy at 298.15 K (Hartree): -458.975341
Enthalpy at 298.15 K (Hartree): -458.974397
Free energy at 298.15 K (Hartree): -459.015147
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1698.3085553611
Atomization energy at 298.15 K (kcal/mol): -1708.6229207941
Atomization enthalpy at 298.15 K (kcal/mol): -1718.1058368021
Atomization free energy at 298.15 K (kcal/mol): -1582.096398597