Molecule SMILES: OCC(O)C1OCC1=O
Rotational constants A, B, C (GHz): 2.68834, 1.05789, 0.98662
Dipole moment mu (Debye): 1.3157
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1261.3278
Zero-point vibrational energy (Hartree): 0.133629
Internal energy at 0 K (Hartree): -496.077253
Internal energy at 298.15 K (Hartree): -496.068129
Enthalpy at 298.15 K (Hartree): -496.067185
Free energy at 298.15 K (Hartree): -496.111899
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1620.7886035371
Atomization energy at 298.15 K (kcal/mol): -1630.171745614
Atomization enthalpy at 298.15 K (kcal/mol): -1639.654661622
Atomization free energy at 298.15 K (kcal/mol): -1505.8772729301