Molecule SMILES: OCC1CC(=O)O1
Rotational constants A, B, C (GHz): 7.00548, 1.68055, 1.47742
Dipole moment mu (Debye): 2.8699
Isotropic polarizability alpha (Bohr^3): 50.3
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 788.3577
Zero-point vibrational energy (Hartree): 0.10167
Internal energy at 0 K (Hartree): -381.612648
Internal energy at 298.15 K (Hartree): -381.606056
Enthalpy at 298.15 K (Hartree): -381.605112
Free energy at 298.15 K (Hartree): -381.643529
Heat capacity at 298.15 K (cal/mol K): 23.492
Atomization energy at 0 K (kcal/mol): -1273.959359165
Atomization energy at 298.15 K (kcal/mol): -1281.3765155451
Atomization enthalpy at 298.15 K (kcal/mol): -1288.488702551
Atomization free energy at 298.15 K (kcal/mol): -1188.566679427