Molecule SMILES: C1CC2(C1)C(=O)CO2
Rotational constants A, B, C (GHz): 3.42364, 1.93587, 1.55357
Dipole moment mu (Debye): 1.1069
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 857.8942
Zero-point vibrational energy (Hartree): 0.129942
Internal energy at 0 K (Hartree): -383.728097
Internal energy at 298.15 K (Hartree): -383.720878
Enthalpy at 298.15 K (Hartree): -383.719934
Free energy at 298.15 K (Hartree): -383.759837
Heat capacity at 298.15 K (cal/mol K): 26.827
Atomization energy at 0 K (kcal/mol): -1578.889827607
Atomization energy at 298.15 K (kcal/mol): -1588.5804490941
Atomization enthalpy at 298.15 K (kcal/mol): -1597.470996606
Atomization free energy at 298.15 K (kcal/mol): -1471.794121595