Molecule SMILES: CC(=O)C1(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.72212, 1.43271, 1.29503
Dipole moment mu (Debye): 2.1728
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1075.8422
Zero-point vibrational energy (Hartree): 0.156415
Internal energy at 0 K (Hartree): -422.972407
Internal energy at 298.15 K (Hartree): -422.963447
Enthalpy at 298.15 K (Hartree): -422.962502
Free energy at 298.15 K (Hartree): -423.006356
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1828.005880535
Atomization energy at 298.15 K (kcal/mol): -1839.270294594
Atomization enthalpy at 298.15 K (kcal/mol): -1849.938575103
Atomization free energy at 298.15 K (kcal/mol): -1699.7982617271