Molecule SMILES: OCC1OCC(=O)C1O
Rotational constants A, B, C (GHz): 2.52711, 1.36723, 1.0721
Dipole moment mu (Debye): 1.8987
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1131.5308
Zero-point vibrational energy (Hartree): 0.13491
Internal energy at 0 K (Hartree): -496.104344
Internal energy at 298.15 K (Hartree): -496.095673
Enthalpy at 298.15 K (Hartree): -496.094728
Free energy at 298.15 K (Hartree): -496.137954
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1637.7884498561
Atomization energy at 298.15 K (kcal/mol): -1647.45585351
Atomization enthalpy at 298.15 K (kcal/mol): -1656.938142009
Atomization free energy at 298.15 K (kcal/mol): -1522.227019925