Molecule SMILES: C1OC11CCC2(CO2)C1
Rotational constants A, B, C (GHz): 3.93025, 1.14013, 1.03673
Dipole moment mu (Debye): 0.0388
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1193.6397
Zero-point vibrational energy (Hartree): 0.159094
Internal energy at 0 K (Hartree): -422.999592
Internal energy at 298.15 K (Hartree): -422.991662
Enthalpy at 298.15 K (Hartree): -422.990718
Free energy at 298.15 K (Hartree): -423.032671
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1845.0647127001
Atomization energy at 298.15 K (kcal/mol): -1856.9754610291
Atomization enthalpy at 298.15 K (kcal/mol): -1867.644369047
Atomization free energy at 298.15 K (kcal/mol): -1716.311161062