Molecule SMILES: CC1OCC2C1OC2=O
Rotational constants A, B, C (GHz): 3.62182, 1.35718, 1.17122
Dipole moment mu (Debye): 4.4457
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1063.9579
Zero-point vibrational energy (Hartree): 0.13701
Internal energy at 0 K (Hartree): -458.998509
Internal energy at 298.15 K (Hartree): -458.990956
Enthalpy at 298.15 K (Hartree): -458.990012
Free energy at 298.15 K (Hartree): -459.030662
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1708.0518876041
Atomization energy at 298.15 K (kcal/mol): -1718.421473829
Atomization enthalpy at 298.15 K (kcal/mol): -1727.904389837
Atomization free energy at 298.15 K (kcal/mol): -1591.8322007321