Molecule SMILES: CC1CC2OC2CO1
Rotational constants A, B, C (GHz): 3.8729, 1.83168, 1.42474
Dipole moment mu (Debye): 2.3848
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 908.9295
Zero-point vibrational energy (Hartree): 0.154758
Internal energy at 0 K (Hartree): -384.931615
Internal energy at 298.15 K (Hartree): -384.924425
Enthalpy at 298.15 K (Hartree): -384.92348
Free energy at 298.15 K (Hartree): -384.962836
Heat capacity at 298.15 K (cal/mol K): 27.927
Atomization energy at 0 K (kcal/mol): -1706.2565843551
Atomization energy at 298.15 K (kcal/mol): -1717.742509091
Atomization enthalpy at 298.15 K (kcal/mol): -1727.818421104
Atomization free energy at 298.15 K (kcal/mol): -1585.4642394