Molecule SMILES: OCCC(O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.07808, 0.83324, 0.78655
Dipole moment mu (Debye): 1.0191
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1547.5996
Zero-point vibrational energy (Hartree): 0.180184
Internal energy at 0 K (Hartree): -461.336099
Internal energy at 298.15 K (Hartree): -461.325742
Enthalpy at 298.15 K (Hartree): -461.324798
Free energy at 298.15 K (Hartree): -461.371643
Heat capacity at 298.15 K (cal/mol K): 38.343
Atomization energy at 0 K (kcal/mol): -1919.2074110861
Atomization energy at 298.15 K (kcal/mol): -1931.371673051
Atomization enthalpy at 298.15 K (kcal/mol): -1943.226573079
Atomization free energy at 298.15 K (kcal/mol): -1778.373683689