Molecule SMILES: OC1(CC2CO2)CCC1
Rotational constants A, B, C (GHz): 3.0331, 1.02185, 0.92818
Dipole moment mu (Debye): 3.1002
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1352.9742
Zero-point vibrational energy (Hartree): 0.181332
Internal energy at 0 K (Hartree): -424.191319
Internal energy at 298.15 K (Hartree): -424.182135
Enthalpy at 298.15 K (Hartree): -424.181191
Free energy at 298.15 K (Hartree): -424.22569
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -1965.0325108291
Atomization energy at 298.15 K (kcal/mol): -1977.93346836
Atomization enthalpy at 298.15 K (kcal/mol): -1989.788368388
Atomization free energy at 298.15 K (kcal/mol): -1823.7187390471