Molecule SMILES: CC12CC1C(O)C(=O)O2
Rotational constants A, B, C (GHz): 2.85963, 1.54554, 1.15918
Dipole moment mu (Debye): 3.3097
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1064.797
Zero-point vibrational energy (Hartree): 0.135453
Internal energy at 0 K (Hartree): -458.993369
Internal energy at 298.15 K (Hartree): -458.985247
Enthalpy at 298.15 K (Hartree): -458.984303
Free energy at 298.15 K (Hartree): -459.025897
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1704.8264913441
Atomization energy at 298.15 K (kcal/mol): -1714.8390249481
Atomization enthalpy at 298.15 K (kcal/mol): -1724.3219409561
Atomization free energy at 298.15 K (kcal/mol): -1588.842120347