Molecule SMILES: OCC12CC1C1C(O)C21
Rotational constants A, B, C (GHz): 2.97, 1.20266, 1.13992
Dipole moment mu (Debye): 2.4876
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1164.909
Zero-point vibrational energy (Hartree): 0.158529
Internal energy at 0 K (Hartree): -422.935753
Internal energy at 298.15 K (Hartree): -422.927213
Enthalpy at 298.15 K (Hartree): -422.926268
Free energy at 298.15 K (Hartree): -422.96886
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1805.005165649
Atomization energy at 298.15 K (kcal/mol): -1816.5331334881
Atomization enthalpy at 298.15 K (kcal/mol): -1827.201413997
Atomization free energy at 298.15 K (kcal/mol): -1676.269184263