Molecule SMILES: OC1CC(C2CO2)C1O
Rotational constants A, B, C (GHz): 2.4688, 1.44394, 1.37545
Dipole moment mu (Debye): 3.2704
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1053.8857
Zero-point vibrational energy (Hartree): 0.159641
Internal energy at 0 K (Hartree): -460.123681
Internal energy at 298.15 K (Hartree): -460.115497
Enthalpy at 298.15 K (Hartree): -460.114553
Free energy at 298.15 K (Hartree): -460.156269
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1786.2558242381
Atomization energy at 298.15 K (kcal/mol): -1798.006557772
Atomization enthalpy at 298.15 K (kcal/mol): -1808.67546579
Atomization free energy at 298.15 K (kcal/mol): -1656.938142009