Molecule SMILES: OCC1C2C3COC2C13
Rotational constants A, B, C (GHz): 4.82501, 1.0509, 1.01767
Dipole moment mu (Debye): 2.58
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1211.3775
Zero-point vibrational energy (Hartree): 0.160809
Internal energy at 0 K (Hartree): -422.968442
Internal energy at 298.15 K (Hartree): -422.960927
Enthalpy at 298.15 K (Hartree): -422.959982
Free energy at 298.15 K (Hartree): -423.000654
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1825.5178073501
Atomization energy at 298.15 K (kcal/mol): -1837.6889719141
Atomization enthalpy at 298.15 K (kcal/mol): -1848.3572524231
Atomization free energy at 298.15 K (kcal/mol): -1696.220205409