Molecule SMILES: CC(=O)C1CC1C(C)=O
Rotational constants A, B, C (GHz): 2.39177, 1.15332, 1.10554
Dipole moment mu (Debye): 3.1621
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1251.1131
Zero-point vibrational energy (Hartree): 0.156126
Internal energy at 0 K (Hartree): -423.058642
Internal energy at 298.15 K (Hartree): -423.048771
Enthalpy at 298.15 K (Hartree): -423.047827
Free energy at 298.15 K (Hartree): -423.094377
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1882.1191191501
Atomization energy at 298.15 K (kcal/mol): -1892.81187251
Atomization enthalpy at 298.15 K (kcal/mol): -1903.480780528
Atomization free energy at 298.15 K (kcal/mol): -1755.0322314161