Molecule SMILES: OCCC12CC1(O)CO2
Rotational constants A, B, C (GHz): 3.32672, 0.92526, 0.84051
Dipole moment mu (Debye): 2.1909
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1413.1844
Zero-point vibrational energy (Hartree): 0.15728
Internal energy at 0 K (Hartree): -460.105797
Internal energy at 298.15 K (Hartree): -460.09642
Enthalpy at 298.15 K (Hartree): -460.095476
Free energy at 298.15 K (Hartree): -460.140404
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1775.0334532821
Atomization energy at 298.15 K (kcal/mol): -1786.0355685791
Atomization enthalpy at 298.15 K (kcal/mol): -1796.7044765971
Atomization free energy at 298.15 K (kcal/mol): -1646.9827117241