Molecule SMILES: CC1C2CC1(O)C(=O)O2
Rotational constants A, B, C (GHz): 2.61205, 1.70589, 1.33454
Dipole moment mu (Debye): 3.2857
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 992.5271
Zero-point vibrational energy (Hartree): 0.136185
Internal energy at 0 K (Hartree): -458.982073
Internal energy at 298.15 K (Hartree): -458.974293
Enthalpy at 298.15 K (Hartree): -458.973349
Free energy at 298.15 K (Hartree): -459.013989
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1697.7381496801
Atomization energy at 298.15 K (kcal/mol): -1707.965291362
Atomization enthalpy at 298.15 K (kcal/mol): -1717.4482073701
Atomization free energy at 298.15 K (kcal/mol): -1581.369743175