Molecule SMILES: O=C1CCC2OC2CC1
Rotational constants A, B, C (GHz): 2.9429, 1.37106, 1.04589
Dipole moment mu (Debye): 2.3822
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1144.2517
Zero-point vibrational energy (Hartree): 0.160777
Internal energy at 0 K (Hartree): -423.039267
Internal energy at 298.15 K (Hartree): -423.031402
Enthalpy at 298.15 K (Hartree): -423.030458
Free energy at 298.15 K (Hartree): -423.0719
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1869.9611322751
Atomization energy at 298.15 K (kcal/mol): -1881.9126686891
Atomization enthalpy at 298.15 K (kcal/mol): -1892.581576707
Atomization free energy at 298.15 K (kcal/mol): -1740.9277116231