Molecule SMILES: OCC1CC2CCOC12
Rotational constants A, B, C (GHz): 3.10125, 1.19416, 1.06533
Dipole moment mu (Debye): 0.8494
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1215.9128
Zero-point vibrational energy (Hartree): 0.184241
Internal energy at 0 K (Hartree): -424.215626
Internal energy at 298.15 K (Hartree): -424.20717
Enthalpy at 298.15 K (Hartree): -424.206226
Free energy at 298.15 K (Hartree): -424.249077
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1980.2853720921
Atomization energy at 298.15 K (kcal/mol): -1993.6431561751
Atomization enthalpy at 298.15 K (kcal/mol): -2005.498056203
Atomization free energy at 298.15 K (kcal/mol): -1838.39429203