Molecule SMILES: OC1C2COC1C2=O
Rotational constants A, B, C (GHz): 3.79652, 1.99502, 1.79295
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 56.67
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 754.8435
Zero-point vibrational energy (Hartree): 0.107951
Internal energy at 0 K (Hartree): -419.649944
Internal energy at 298.15 K (Hartree): -419.6436
Enthalpy at 298.15 K (Hartree): -419.642656
Free energy at 298.15 K (Hartree): -419.680267
Heat capacity at 298.15 K (cal/mol K): 24.75
Atomization energy at 0 K (kcal/mol): -1393.5148838811
Atomization energy at 298.15 K (kcal/mol): -1401.976842746
Atomization enthalpy at 298.15 K (kcal/mol): -1409.681398248
Atomization free energy at 298.15 K (kcal/mol): -1298.644935716