Molecule SMILES: OC1(COC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.65921, 1.3675, 1.28947
Dipole moment mu (Debye): 3.7139
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1034.858
Zero-point vibrational energy (Hartree): 0.110857
Internal energy at 0 K (Hartree): -494.883883
Internal energy at 298.15 K (Hartree): -494.875485
Enthalpy at 298.15 K (Hartree): -494.874541
Free energy at 298.15 K (Hartree): -494.917428
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1499.7898081211
Atomization energy at 298.15 K (kcal/mol): -1507.851416244
Atomization enthalpy at 298.15 K (kcal/mol): -1516.148340242
Atomization free energy at 298.15 K (kcal/mol): -1397.5585518771