Molecule SMILES: OCC1CC11COCO1
Rotational constants A, B, C (GHz): 4.25609, 0.9334, 0.85957
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1363.98
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -460.130895
Internal energy at 298.15 K (Hartree): -460.121972
Enthalpy at 298.15 K (Hartree): -460.121028
Free energy at 298.15 K (Hartree): -460.165493
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1790.7826741641
Atomization energy at 298.15 K (kcal/mol): -1802.0696785471
Atomization enthalpy at 298.15 K (kcal/mol): -1812.738586565
Atomization free energy at 298.15 K (kcal/mol): -1662.7262850251