Molecule SMILES: OC12CCC11OCC1C2
Rotational constants A, B, C (GHz): 2.53616, 1.72857, 1.5253
Dipole moment mu (Debye): 2.795
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 975.9122
Zero-point vibrational energy (Hartree): 0.159272
Internal energy at 0 K (Hartree): -422.972248
Internal energy at 298.15 K (Hartree): -422.964416
Enthalpy at 298.15 K (Hartree): -422.963471
Free energy at 298.15 K (Hartree): -423.004316
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1827.906106604
Atomization energy at 298.15 K (kcal/mol): -1839.878350815
Atomization enthalpy at 298.15 K (kcal/mol): -1850.546631324
Atomization free energy at 298.15 K (kcal/mol): -1698.5181433671