Molecule SMILES: OC1CC2OC(=O)C2C1
Rotational constants A, B, C (GHz): 2.63522, 1.63707, 1.48053
Dipole moment mu (Debye): 5.0059
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 957.6154
Zero-point vibrational energy (Hartree): 0.137365
Internal energy at 0 K (Hartree): -459.00369
Internal energy at 298.15 K (Hartree): -458.99621
Enthalpy at 298.15 K (Hartree): -458.995266
Free energy at 298.15 K (Hartree): -459.035614
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1711.3030117331
Atomization energy at 298.15 K (kcal/mol): -1721.718406115
Atomization enthalpy at 298.15 K (kcal/mol): -1731.201322123
Atomization free energy at 298.15 K (kcal/mol): -1594.9396253001