Molecule SMILES: CCOC1COC(=O)O1
Rotational constants A, B, C (GHz): 3.55591, 0.97183, 0.85577
Dipole moment mu (Debye): 5.0013
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1374.4991
Zero-point vibrational energy (Hartree): 0.13563
Internal energy at 0 K (Hartree): -496.153103
Internal energy at 298.15 K (Hartree): -496.14447
Enthalpy at 298.15 K (Hartree): -496.143526
Free energy at 298.15 K (Hartree): -496.187759
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1668.3851611871
Atomization energy at 298.15 K (kcal/mol): -1678.0764101831
Atomization enthalpy at 298.15 K (kcal/mol): -1687.5593261911
Atomization free energy at 298.15 K (kcal/mol): -1553.4801056701