Molecule SMILES: OCC12CCC3C(O1)C23
Rotational constants A, B, C (GHz): 3.29232, 1.48672, 1.29464
Dipole moment mu (Debye): 2.3297
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1029.0906
Zero-point vibrational energy (Hartree): 0.160785
Internal energy at 0 K (Hartree): -422.991831
Internal energy at 298.15 K (Hartree): -422.984337
Enthalpy at 298.15 K (Hartree): -422.983393
Free energy at 298.15 K (Hartree): -423.023665
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1840.1946153511
Atomization energy at 298.15 K (kcal/mol): -1852.378957604
Atomization enthalpy at 298.15 K (kcal/mol): -1863.047865622
Atomization free energy at 298.15 K (kcal/mol): -1710.659815008