Molecule SMILES: CC1CCOCC11CC1
Rotational constants A, B, C (GHz): 2.24159, 1.66531, 1.11428
Dipole moment mu (Debye): 1.361
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1181.4768
Zero-point vibrational energy (Hartree): 0.207566
Internal energy at 0 K (Hartree): -388.291163
Internal energy at 298.15 K (Hartree): -388.282596
Enthalpy at 298.15 K (Hartree): -388.281652
Free energy at 298.15 K (Hartree): -388.323848
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -2164.018752274
Atomization energy at 298.15 K (kcal/mol): -2179.0846158551
Atomization enthalpy at 298.15 K (kcal/mol): -2192.125507893
Atomization free energy at 298.15 K (kcal/mol): -2008.532062218