Molecule SMILES: O=COC1COC1C=O
Rotational constants A, B, C (GHz): 2.49569, 1.33299, 0.93898
Dipole moment mu (Debye): 4.2694
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1185.3921
Zero-point vibrational energy (Hartree): 0.109474
Internal energy at 0 K (Hartree): -494.894147
Internal energy at 298.15 K (Hartree): -494.885274
Enthalpy at 298.15 K (Hartree): -494.88433
Free energy at 298.15 K (Hartree): -494.929685
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1506.2305604971
Atomization energy at 298.15 K (kcal/mol): -1513.994101845
Atomization enthalpy at 298.15 K (kcal/mol): -1522.291025843
Atomization free energy at 298.15 K (kcal/mol): -1405.24992969