Molecule SMILES: C1C2C3OC22CCOC132
Rotational constants A, B, C (GHz): 2.99652, 1.98997, 1.72629
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 853.3377
Zero-point vibrational energy (Hartree): 0.137029
Internal energy at 0 K (Hartree): -421.713066
Internal energy at 298.15 K (Hartree): -421.70667
Enthalpy at 298.15 K (Hartree): -421.705726
Free energy at 298.15 K (Hartree): -421.743507
Heat capacity at 298.15 K (cal/mol K): 26.743
Atomization energy at 0 K (kcal/mol): -1665.6096888801
Atomization energy at 298.15 K (kcal/mol): -1676.705930527
Atomization enthalpy at 298.15 K (kcal/mol): -1686.188846535
Atomization free energy at 298.15 K (kcal/mol): -1548.5717302721