Molecule SMILES: CC1OC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.86867, 1.62808, 1.13439
Dipole moment mu (Debye): 3.504
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1061.8294
Zero-point vibrational energy (Hartree): 0.13563
Internal energy at 0 K (Hartree): -458.976015
Internal energy at 298.15 K (Hartree): -458.96816
Enthalpy at 298.15 K (Hartree): -458.967216
Free energy at 298.15 K (Hartree): -459.008492
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1693.9367001581
Atomization energy at 298.15 K (kcal/mol): -1704.116778665
Atomization enthalpy at 298.15 K (kcal/mol): -1713.599694673
Atomization free energy at 298.15 K (kcal/mol): -1577.920326202