Molecule SMILES: Cc1coc(c1C)OC
Rotational constants A, B, C (GHz): 3.07042, 1.24245, 0.91921
Dipole moment mu (Debye): 0.9372
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1301.2131
Zero-point vibrational energy (Hartree): 0.157401
Internal energy at 0 K (Hartree): -423.057268
Internal energy at 298.15 K (Hartree): -423.04742
Enthalpy at 298.15 K (Hartree): -423.046475
Free energy at 298.15 K (Hartree): -423.092583
Heat capacity at 298.15 K (cal/mol K): 34.7
Atomization energy at 0 K (kcal/mol): -1881.2569217841
Atomization energy at 298.15 K (kcal/mol): -1891.9641078511
Atomization enthalpy at 298.15 K (kcal/mol): -1902.63238836
Atomization free energy at 298.15 K (kcal/mol): -1753.9064802701