Molecule SMILES: COCCOC1CC1
Rotational constants A, B, C (GHz): 5.09908, 0.87266, 0.82457
Dipole moment mu (Debye): 1.1799
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1468.9993
Zero-point vibrational energy (Hartree): 0.174949
Internal energy at 0 K (Hartree): -386.099161
Internal energy at 298.15 K (Hartree): -386.089824
Enthalpy at 298.15 K (Hartree): -386.088879
Free energy at 298.15 K (Hartree): -386.134568
Heat capacity at 298.15 K (cal/mol K): 32.577
Atomization energy at 0 K (kcal/mol): -1811.050587355
Atomization energy at 298.15 K (kcal/mol): -1822.9663557561
Atomization enthalpy at 298.15 K (kcal/mol): -1834.228259779
Atomization free energy at 298.15 K (kcal/mol): -1679.514033302