Molecule SMILES: COCC1(O)C2COC12
Rotational constants A, B, C (GHz): 3.01241, 1.13971, 0.96097
Dipole moment mu (Debye): 1.54
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1282.558
Zero-point vibrational energy (Hartree): 0.157525
Internal energy at 0 K (Hartree): -460.091106
Internal energy at 298.15 K (Hartree): -460.082091
Enthalpy at 298.15 K (Hartree): -460.081147
Free energy at 298.15 K (Hartree): -460.125174
Heat capacity at 298.15 K (cal/mol K): 33.342
Atomization energy at 0 K (kcal/mol): -1765.8147185631
Atomization energy at 298.15 K (kcal/mol): -1777.043992118
Atomization enthalpy at 298.15 K (kcal/mol): -1787.712900136
Atomization free energy at 298.15 K (kcal/mol): -1637.4257496541