Molecule SMILES: C1C2OC1C1COCC21
Rotational constants A, B, C (GHz): 3.32479, 1.65888, 1.50036
Dipole moment mu (Debye): 0.6525
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 936.1477
Zero-point vibrational energy (Hartree): 0.163354
Internal energy at 0 K (Hartree): -423.006039
Internal energy at 298.15 K (Hartree): -422.999596
Enthalpy at 298.15 K (Hartree): -422.998651
Free energy at 298.15 K (Hartree): -423.036686
Heat capacity at 298.15 K (cal/mol K): 26.947
Atomization energy at 0 K (kcal/mol): -1849.1102632231
Atomization energy at 298.15 K (kcal/mol): -1861.954117435
Atomization enthalpy at 298.15 K (kcal/mol): -1872.622397944
Atomization free energy at 298.15 K (kcal/mol): -1718.830609697