Molecule SMILES: O=C1C2(CO2)CC11CO1
Rotational constants A, B, C (GHz): 3.42641, 1.2809, 1.07186
Dipole moment mu (Debye): 2.6633
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1105.1284
Zero-point vibrational energy (Hartree): 0.110375
Internal energy at 0 K (Hartree): -457.709761
Internal energy at 298.15 K (Hartree): -457.701888
Enthalpy at 298.15 K (Hartree): -457.700944
Free energy at 298.15 K (Hartree): -457.742714
Heat capacity at 298.15 K (cal/mol K): 28.904
Atomization energy at 0 K (kcal/mol): -1527.2025387861
Atomization energy at 298.15 K (kcal/mol): -1535.594216643
Atomization enthalpy at 298.15 K (kcal/mol): -1543.891140641
Atomization free energy at 298.15 K (kcal/mol): -1424.855820886