Molecule SMILES: OCC1OCC1=O
Rotational constants A, B, C (GHz): 5.11018, 1.98427, 1.53607
Dipole moment mu (Debye): 1.5444
Isotropic polarizability alpha (Bohr^3): 50.84
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 758.3969
Zero-point vibrational energy (Hartree): 0.100524
Internal energy at 0 K (Hartree): -381.574124
Internal energy at 298.15 K (Hartree): -381.567261
Enthalpy at 298.15 K (Hartree): -381.566317
Free energy at 298.15 K (Hartree): -381.605445
Heat capacity at 298.15 K (cal/mol K): 23.942
Atomization energy at 0 K (kcal/mol): -1249.785202449
Atomization energy at 298.15 K (kcal/mol): -1257.03230389
Atomization enthalpy at 298.15 K (kcal/mol): -1264.144490896
Atomization free energy at 298.15 K (kcal/mol): -1164.668626671