Molecule SMILES: CC1=C(C)C2(CO2)CC1
Rotational constants A, B, C (GHz): 2.64179, 1.44545, 1.0228
Dipole moment mu (Debye): 1.9618
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1225.5551
Zero-point vibrational energy (Hartree): 0.181497
Internal energy at 0 K (Hartree): -387.102903
Internal energy at 298.15 K (Hartree): -387.093558
Enthalpy at 298.15 K (Hartree): -387.092613
Free energy at 298.15 K (Hartree): -387.137075
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -2046.2265278481
Atomization energy at 298.15 K (kcal/mol): -2059.0270839391
Atomization enthalpy at 298.15 K (kcal/mol): -2070.881356458
Atomization free energy at 298.15 K (kcal/mol): -1905.0439054471