Molecule SMILES: OCC12COC1C1CC21
Rotational constants A, B, C (GHz): 2.58957, 1.64894, 1.29756
Dipole moment mu (Debye): 2.6098
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1034.6895
Zero-point vibrational energy (Hartree): 0.159486
Internal energy at 0 K (Hartree): -422.952621
Internal energy at 298.15 K (Hartree): -422.944692
Enthalpy at 298.15 K (Hartree): -422.943747
Free energy at 298.15 K (Hartree): -422.984951
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1815.5899874611
Atomization energy at 298.15 K (kcal/mol): -1827.501363299
Atomization enthalpy at 298.15 K (kcal/mol): -1838.169643808
Atomization free energy at 298.15 K (kcal/mol): -1686.3664315821