Molecule SMILES: C1OC2CCOC12
Rotational constants A, B, C (GHz): 4.58304, 3.11862, 2.37888
Dipole moment mu (Debye): 0.8175
Isotropic polarizability alpha (Bohr^3): 55.74
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 601.535
Zero-point vibrational energy (Hartree): 0.127402
Internal energy at 0 K (Hartree): -345.639354
Internal energy at 298.15 K (Hartree): -345.633745
Enthalpy at 298.15 K (Hartree): -345.632801
Free energy at 298.15 K (Hartree): -345.668723
Heat capacity at 298.15 K (cal/mol K): 21.504
Atomization energy at 0 K (kcal/mol): -1427.0508473681
Atomization energy at 298.15 K (kcal/mol): -1436.862578092
Atomization enthalpy at 298.15 K (kcal/mol): -1445.160757108
Atomization free energy at 298.15 K (kcal/mol): -1327.594435922