Molecule SMILES: CCC12OCC3OC1C23
Rotational constants A, B, C (GHz): 3.35338, 1.43802, 1.26674
Dipole moment mu (Debye): 2.0152
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1065.9078
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -422.981446
Internal energy at 298.15 K (Hartree): -422.973736
Enthalpy at 298.15 K (Hartree): -422.972792
Free energy at 298.15 K (Hartree): -423.013655
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1833.6779343861
Atomization energy at 298.15 K (kcal/mol): -1845.726734695
Atomization enthalpy at 298.15 K (kcal/mol): -1856.3956427131
Atomization free energy at 298.15 K (kcal/mol): -1704.3784499181