Molecule SMILES: OCC1(C=O)C2COC12
Rotational constants A, B, C (GHz): 2.95607, 1.34516, 1.08679
Dipole moment mu (Debye): 3.9857
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1112.8378
Zero-point vibrational energy (Hartree): 0.135121
Internal energy at 0 K (Hartree): -458.914785
Internal energy at 298.15 K (Hartree): -458.906596
Enthalpy at 298.15 K (Hartree): -458.905652
Free energy at 298.15 K (Hartree): -458.947649
Heat capacity at 298.15 K (cal/mol K): 30.658
Atomization energy at 0 K (kcal/mol): -1655.5143240881
Atomization energy at 298.15 K (kcal/mol): -1665.484814589
Atomization enthalpy at 298.15 K (kcal/mol): -1674.967730597
Atomization free energy at 298.15 K (kcal/mol): -1539.740796115