Molecule SMILES: OCC1CCOC(=O)O1
Rotational constants A, B, C (GHz): 2.66294, 1.30508, 0.91994
Dipole moment mu (Debye): 4.9986
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1224.0699
Zero-point vibrational energy (Hartree): 0.13654
Internal energy at 0 K (Hartree): -496.141971
Internal energy at 298.15 K (Hartree): -496.133602
Enthalpy at 298.15 K (Hartree): -496.132658
Free energy at 298.15 K (Hartree): -496.175873
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1661.3997309991
Atomization energy at 298.15 K (kcal/mol): -1671.256642371
Atomization enthalpy at 298.15 K (kcal/mol): -1680.739558379
Atomization free energy at 298.15 K (kcal/mol): -1546.0215336961