Molecule SMILES: OC1(C=O)C2COC12
Rotational constants A, B, C (GHz): 5.25002, 1.53532, 1.42796
Dipole moment mu (Debye): 2.8442
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 862.6315
Zero-point vibrational energy (Hartree): 0.105761
Internal energy at 0 K (Hartree): -419.629272
Internal energy at 298.15 K (Hartree): -419.622254
Enthalpy at 298.15 K (Hartree): -419.62131
Free energy at 298.15 K (Hartree): -419.660481
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1380.5430178331
Atomization energy at 298.15 K (kcal/mol): -1388.582035632
Atomization enthalpy at 298.15 K (kcal/mol): -1396.286591134
Atomization free energy at 298.15 K (kcal/mol): -1286.229042642