Molecule SMILES: OCC1OC(=O)C1O
Rotational constants A, B, C (GHz): 3.39231, 1.60454, 1.22366
Dipole moment mu (Debye): 2.2544
Isotropic polarizability alpha (Bohr^3): 53.76
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 947.5694
Zero-point vibrational energy (Hartree): 0.10601
Internal energy at 0 K (Hartree): -456.82155
Internal energy at 298.15 K (Hartree): -456.813545
Enthalpy at 298.15 K (Hartree): -456.812601
Free energy at 298.15 K (Hartree): -456.854448
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1364.5233405721
Atomization energy at 298.15 K (kcal/mol): -1371.942379479
Atomization enthalpy at 298.15 K (kcal/mol): -1379.646934981
Atomization free energy at 298.15 K (kcal/mol): -1271.01320441