Molecule SMILES: OC1COC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.33537, 1.49401, 1.26025
Dipole moment mu (Debye): 1.6536
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1034.2622
Zero-point vibrational energy (Hartree): 0.108911
Internal energy at 0 K (Hartree): -494.875315
Internal energy at 298.15 K (Hartree): -494.866378
Enthalpy at 298.15 K (Hartree): -494.865434
Free energy at 298.15 K (Hartree): -494.910269
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1494.4133110091
Atomization energy at 298.15 K (kcal/mol): -1502.136691781
Atomization enthalpy at 298.15 K (kcal/mol): -1510.433615779
Atomization free energy at 298.15 K (kcal/mol): -1393.0662149461