Molecule SMILES: OCC12CCC1OC2=O
Rotational constants A, B, C (GHz): 2.37675, 1.67922, 1.21919
Dipole moment mu (Debye): 3.5935
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1042.9123
Zero-point vibrational energy (Hartree): 0.136382
Internal energy at 0 K (Hartree): -458.969334
Internal energy at 298.15 K (Hartree): -458.961299
Enthalpy at 298.15 K (Hartree): -458.960355
Free energy at 298.15 K (Hartree): -459.002207
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1689.7443125291
Atomization energy at 298.15 K (kcal/mol): -1699.8114394161
Atomization enthalpy at 298.15 K (kcal/mol): -1709.294355424
Atomization free energy at 298.15 K (kcal/mol): -1573.9764321371