Molecule SMILES: CCOC1CC1OC
Rotational constants A, B, C (GHz): 4.31239, 1.03002, 0.91837
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1348.8127
Zero-point vibrational energy (Hartree): 0.174313
Internal energy at 0 K (Hartree): -386.0989
Internal energy at 298.15 K (Hartree): -386.089391
Enthalpy at 298.15 K (Hartree): -386.088447
Free energy at 298.15 K (Hartree): -386.133766
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1810.8868075061
Atomization energy at 298.15 K (kcal/mol): -1822.694644359
Atomization enthalpy at 298.15 K (kcal/mol): -1833.957175891
Atomization free energy at 298.15 K (kcal/mol): -1679.010771084