Molecule SMILES: O=C1CC2CCC(O2)O1
Rotational constants A, B, C (GHz): 2.96631, 1.63382, 1.43356
Dipole moment mu (Debye): 4.0903
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 952.0655
Zero-point vibrational energy (Hartree): 0.138953
Internal energy at 0 K (Hartree): -459.021822
Internal energy at 298.15 K (Hartree): -459.01492
Enthalpy at 298.15 K (Hartree): -459.013976
Free energy at 298.15 K (Hartree): -459.05356
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1722.6810049211
Atomization energy at 298.15 K (kcal/mol): -1733.4590995051
Atomization enthalpy at 298.15 K (kcal/mol): -1742.9420155131
Atomization free energy at 298.15 K (kcal/mol): -1606.200901814