Molecule SMILES: CC1(O)C2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.56107, 1.42746, 1.16153
Dipole moment mu (Debye): 3.2466
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1117.9469
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -422.997484
Internal energy at 298.15 K (Hartree): -422.988519
Enthalpy at 298.15 K (Hartree): -422.987574
Free energy at 298.15 K (Hartree): -423.030954
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1843.7419237281
Atomization energy at 298.15 K (kcal/mol): -1855.003200242
Atomization enthalpy at 298.15 K (kcal/mol): -1865.671480751
Atomization free energy at 298.15 K (kcal/mol): -1715.233728109