Molecule SMILES: OCC1CCOC1=O
Rotational constants A, B, C (GHz): 3.63483, 1.75555, 1.2477
Dipole moment mu (Debye): 4.4856
Isotropic polarizability alpha (Bohr^3): 60.35
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 939.4729
Zero-point vibrational energy (Hartree): 0.132181
Internal energy at 0 K (Hartree): -420.923602
Internal energy at 298.15 K (Hartree): -420.916341
Enthalpy at 298.15 K (Hartree): -420.915397
Free energy at 298.15 K (Hartree): -420.955372
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1564.8951218891
Atomization energy at 298.15 K (kcal/mol): -1574.558760489
Atomization enthalpy at 298.15 K (kcal/mol): -1583.449308001
Atomization free energy at 298.15 K (kcal/mol): -1457.5622174751