Molecule SMILES: COC1C2OC1C2C=O
Rotational constants A, B, C (GHz): 2.74977, 1.27604, 1.00456
Dipole moment mu (Debye): 1.917
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1196.421
Zero-point vibrational energy (Hartree): 0.133224
Internal energy at 0 K (Hartree): -458.872211
Internal energy at 298.15 K (Hartree): -458.863602
Enthalpy at 298.15 K (Hartree): -458.862658
Free energy at 298.15 K (Hartree): -458.906447
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1628.7987559221
Atomization energy at 298.15 K (kcal/mol): -1638.5056926431
Atomization enthalpy at 298.15 K (kcal/mol): -1647.9886086511
Atomization free energy at 298.15 K (kcal/mol): -1513.886170297