Molecule SMILES: C1C2CCOCCOC12
Rotational constants A, B, C (GHz): 2.27374, 1.77109, 1.27187
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1069.6686
Zero-point vibrational energy (Hartree): 0.184821
Internal energy at 0 K (Hartree): -424.183318
Internal energy at 298.15 K (Hartree): -424.17535
Enthalpy at 298.15 K (Hartree): -424.174406
Free energy at 298.15 K (Hartree): -424.215376
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1960.0118113201
Atomization energy at 298.15 K (kcal/mol): -1973.675819795
Atomization enthalpy at 298.15 K (kcal/mol): -1985.530719823
Atomization free energy at 298.15 K (kcal/mol): -1817.246611221