Molecule SMILES: OCCC(O)C1CO1
Rotational constants A, B, C (GHz): 5.5217, 0.94272, 0.88468
Dipole moment mu (Debye): 1.498
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1304.0238
Zero-point vibrational energy (Hartree): 0.152292
Internal energy at 0 K (Hartree): -422.04267
Internal energy at 298.15 K (Hartree): -422.033753
Enthalpy at 298.15 K (Hartree): -422.032809
Free energy at 298.15 K (Hartree): -422.076689
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1639.2687435871
Atomization energy at 298.15 K (kcal/mol): -1649.670332771
Atomization enthalpy at 298.15 K (kcal/mol): -1659.746872293
Atomization free energy at 298.15 K (kcal/mol): -1519.976145142