Molecule SMILES: OC12CC1C1OCCC21
Rotational constants A, B, C (GHz): 3.22203, 1.47742, 1.29625
Dipole moment mu (Debye): 2.1156
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1028.9385
Zero-point vibrational energy (Hartree): 0.160616
Internal energy at 0 K (Hartree): -422.990933
Internal energy at 298.15 K (Hartree): -422.983209
Enthalpy at 298.15 K (Hartree): -422.982264
Free energy at 298.15 K (Hartree): -423.023128
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1839.631112269
Atomization energy at 298.15 K (kcal/mol): -1851.671127452
Atomization enthalpy at 298.15 K (kcal/mol): -1862.339407961
Atomization free energy at 298.15 K (kcal/mol): -1710.322842675