Molecule SMILES: OCC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.28502, 1.39866, 1.22019
Dipole moment mu (Debye): 2.4506
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1069.545
Zero-point vibrational energy (Hartree): 0.160609
Internal energy at 0 K (Hartree): -422.987945
Internal energy at 298.15 K (Hartree): -422.980241
Enthalpy at 298.15 K (Hartree): -422.979297
Free energy at 298.15 K (Hartree): -423.02016
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1837.7561153771
Atomization energy at 298.15 K (kcal/mol): -1849.80868074
Atomization enthalpy at 298.15 K (kcal/mol): -1860.477588758
Atomization free energy at 298.15 K (kcal/mol): -1708.460395963