Molecule SMILES: OC1COC(=O)C1
Rotational constants A, B, C (GHz): 4.96724, 2.32689, 1.93137
Dipole moment mu (Debye): 5.0903
Isotropic polarizability alpha (Bohr^3): 49.8
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 664.8513
Zero-point vibrational energy (Hartree): 0.102459
Internal energy at 0 K (Hartree): -381.631601
Internal energy at 298.15 K (Hartree): -381.625358
Enthalpy at 298.15 K (Hartree): -381.624414
Free energy at 298.15 K (Hartree): -381.661856
Heat capacity at 298.15 K (cal/mol K): 22.786
Atomization energy at 0 K (kcal/mol): -1285.852537242
Atomization energy at 298.15 K (kcal/mol): -1293.488694263
Atomization enthalpy at 298.15 K (kcal/mol): -1300.600881269
Atomization free energy at 298.15 K (kcal/mol): -1200.06703687