Molecule SMILES: CC12CC(C)(C=O)C1O2
Rotational constants A, B, C (GHz): 3.55446, 1.14813, 1.03084
Dipole moment mu (Debye): 3.5106
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1217.2493
Zero-point vibrational energy (Hartree): 0.15608
Internal energy at 0 K (Hartree): -423.00877
Internal energy at 298.15 K (Hartree): -422.99956
Enthalpy at 298.15 K (Hartree): -422.998616
Free energy at 298.15 K (Hartree): -423.042512
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -1850.8239903021
Atomization energy at 298.15 K (kcal/mol): -1861.9315271111
Atomization enthalpy at 298.15 K (kcal/mol): -1872.6004351291
Atomization free energy at 298.15 K (kcal/mol): -1722.4864771311