Molecule SMILES: CC1=C(C)CC2(CO2)C1
Rotational constants A, B, C (GHz): 2.9298, 1.21248, 0.93717
Dipole moment mu (Debye): 1.8767
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1317.8533
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -387.10058
Internal energy at 298.15 K (Hartree): -387.091279
Enthalpy at 298.15 K (Hartree): -387.090335
Free energy at 298.15 K (Hartree): -387.134714
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -2044.768824441
Atomization energy at 298.15 K (kcal/mol): -2057.5969909281
Atomization enthalpy at 298.15 K (kcal/mol): -2069.451890956
Atomization free energy at 298.15 K (kcal/mol): -1903.562356698