Molecule SMILES: CC1(C)CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 3.28925, 1.13058, 1.10934
Dipole moment mu (Debye): 1.9537
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1236.0269
Zero-point vibrational energy (Hartree): 0.181538
Internal energy at 0 K (Hartree): -387.090861
Internal energy at 298.15 K (Hartree): -387.081982
Enthalpy at 298.15 K (Hartree): -387.081038
Free energy at 298.15 K (Hartree): -387.124408
Heat capacity at 298.15 K (cal/mol K): 34.832
Atomization energy at 0 K (kcal/mol): -2038.6700644701
Atomization energy at 298.15 K (kcal/mol): -2051.7630397551
Atomization enthalpy at 298.15 K (kcal/mol): -2063.617939783
Atomization free energy at 298.15 K (kcal/mol): -1897.0952489441