Molecule SMILES: CC1(CC(=O)C(=O)C1)C
Rotational constants A, B, C (GHz): 2.62129, 1.32033, 1.09858
Dipole moment mu (Debye): 4.6677
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1445
Electronic spatial extent r2 (Bohr^2): 1176.225
Zero-point vibrational energy (Hartree): 0.157097
Internal energy at 0 K (Hartree): -423.075412
Internal energy at 298.15 K (Hartree): -423.066417
Enthalpy at 298.15 K (Hartree): -423.065472
Free energy at 298.15 K (Hartree): -423.108911
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -1892.64244508
Atomization energy at 298.15 K (kcal/mol): -1903.8848963241
Atomization enthalpy at 298.15 K (kcal/mol): -1914.553176833
Atomization free energy at 298.15 K (kcal/mol): -1764.152447222