Molecule SMILES: O=CC12CC1COCO2
Rotational constants A, B, C (GHz): 2.92874, 1.43476, 1.18394
Dipole moment mu (Debye): 4.2569
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1063.0367
Zero-point vibrational energy (Hartree): 0.136025
Internal energy at 0 K (Hartree): -458.946089
Internal energy at 298.15 K (Hartree): -458.938376
Enthalpy at 298.15 K (Hartree): -458.937432
Free energy at 298.15 K (Hartree): -458.978537
Heat capacity at 298.15 K (cal/mol K): 29.249
Atomization energy at 0 K (kcal/mol): -1675.157865824
Atomization energy at 298.15 K (kcal/mol): -1685.4270506091
Atomization enthalpy at 298.15 K (kcal/mol): -1694.9099666171
Atomization free energy at 298.15 K (kcal/mol): -1559.123294107