Molecule SMILES: OCC(=O)OCC1CO1
Rotational constants A, B, C (GHz): 5.92848, 0.64921, 0.60813
Dipole moment mu (Debye): 3.2666
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1770.1989
Zero-point vibrational energy (Hartree): 0.133412
Internal energy at 0 K (Hartree): -496.097784
Internal energy at 298.15 K (Hartree): -496.088237
Enthalpy at 298.15 K (Hartree): -496.087293
Free energy at 298.15 K (Hartree): -496.134263
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1633.6719908161
Atomization energy at 298.15 K (kcal/mol): -1642.789696586
Atomization enthalpy at 298.15 K (kcal/mol): -1652.272612594
Atomization free energy at 298.15 K (kcal/mol): -1519.910884206