Molecule SMILES: OC12C3CCCC1OC23
Rotational constants A, B, C (GHz): 2.52897, 1.68568, 1.55924
Dipole moment mu (Debye): 0.8358
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 973.211
Zero-point vibrational energy (Hartree): 0.161348
Internal energy at 0 K (Hartree): -422.994418
Internal energy at 298.15 K (Hartree): -422.98713
Enthalpy at 298.15 K (Hartree): -422.986186
Free energy at 298.15 K (Hartree): -423.025643
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1841.8179811341
Atomization energy at 298.15 K (kcal/mol): -1854.131590241
Atomization enthalpy at 298.15 K (kcal/mol): -1864.800498259
Atomization free energy at 298.15 K (kcal/mol): -1711.90102781