Molecule SMILES: OCC1COCC(=O)O1
Rotational constants A, B, C (GHz): 2.59431, 1.30716, 0.91218
Dipole moment mu (Debye): 3.0746
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1230.742
Zero-point vibrational energy (Hartree): 0.136103
Internal energy at 0 K (Hartree): -496.121388
Internal energy at 298.15 K (Hartree): -496.112984
Enthalpy at 298.15 K (Hartree): -496.11204
Free energy at 298.15 K (Hartree): -496.155005
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1648.4837132521
Atomization energy at 298.15 K (kcal/mol): -1658.318661809
Atomization enthalpy at 298.15 K (kcal/mol): -1667.801577817
Atomization free energy at 298.15 K (kcal/mol): -1532.926675884