Molecule SMILES: CC12C(CO)C1CC2=O
Rotational constants A, B, C (GHz): 2.15886, 1.31808, 1.23467
Dipole moment mu (Debye): 3.1894
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1166.2727
Zero-point vibrational energy (Hartree): 0.157573
Internal energy at 0 K (Hartree): -423.013944
Internal energy at 298.15 K (Hartree): -423.004599
Enthalpy at 298.15 K (Hartree): -423.003655
Free energy at 298.15 K (Hartree): -423.048408
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1854.0707218681
Atomization energy at 298.15 K (kcal/mol): -1865.093544962
Atomization enthalpy at 298.15 K (kcal/mol): -1875.76245298
Atomization free energy at 298.15 K (kcal/mol): -1726.186270195