Molecule SMILES: COCC1OC1C
Rotational constants A, B, C (GHz): 6.64859, 1.31016, 1.19443
Dipole moment mu (Debye): 2.5403
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1029.5695
Zero-point vibrational energy (Hartree): 0.146178
Internal energy at 0 K (Hartree): -346.82147
Internal energy at 298.15 K (Hartree): -346.813216
Enthalpy at 298.15 K (Hartree): -346.812271
Free energy at 298.15 K (Hartree): -346.854434
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1540.987656498
Atomization energy at 298.15 K (kcal/mol): -1550.916731405
Atomization enthalpy at 298.15 K (kcal/mol): -1560.400274922
Atomization free energy at 298.15 K (kcal/mol): -1430.416178135