Molecule SMILES: OCC12CCC1O2
Rotational constants A, B, C (GHz): 5.87136, 2.01468, 1.79772
Dipole moment mu (Debye): 1.8523
Isotropic polarizability alpha (Bohr^3): 56.81
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 730.3707
Zero-point vibrational energy (Hartree): 0.124887
Internal energy at 0 K (Hartree): -345.609914
Internal energy at 298.15 K (Hartree): -345.603221
Enthalpy at 298.15 K (Hartree): -345.602277
Free energy at 298.15 K (Hartree): -345.640641
Heat capacity at 298.15 K (cal/mol K): 24.817
Atomization energy at 0 K (kcal/mol): -1408.576982408
Atomization energy at 298.15 K (kcal/mol): -1417.7084933761
Atomization enthalpy at 298.15 K (kcal/mol): -1426.006672392
Atomization free energy at 298.15 K (kcal/mol): -1309.972728184