Molecule SMILES: OCC1OCC(O1)C=O
Rotational constants A, B, C (GHz): 3.52523, 1.14404, 1.08497
Dipole moment mu (Debye): 2.2495
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1151.4181
Zero-point vibrational energy (Hartree): 0.134764
Internal energy at 0 K (Hartree): -496.09517
Internal energy at 298.15 K (Hartree): -496.086509
Enthalpy at 298.15 K (Hartree): -496.085565
Free energy at 298.15 K (Hartree): -496.129347
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1632.0316822901
Atomization energy at 298.15 K (kcal/mol): -1641.705361034
Atomization enthalpy at 298.15 K (kcal/mol): -1651.188277042
Atomization free energy at 298.15 K (kcal/mol): -1516.826049962