Molecule SMILES: OCC1OC2COCC12
Rotational constants A, B, C (GHz): 2.95173, 1.31185, 1.20587
Dipole moment mu (Debye): 2.9373
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1106.9763
Zero-point vibrational energy (Hartree): 0.161131
Internal energy at 0 K (Hartree): -460.141855
Internal energy at 298.15 K (Hartree): -460.133994
Enthalpy at 298.15 K (Hartree): -460.13305
Free energy at 298.15 K (Hartree): -460.174501
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1797.6601728041
Atomization energy at 298.15 K (kcal/mol): -1809.613591745
Atomization enthalpy at 298.15 K (kcal/mol): -1820.282499763
Atomization free energy at 298.15 K (kcal/mol): -1668.378886097