Molecule SMILES: CC(=O)C1(CC1)C(=O)C
Rotational constants A, B, C (GHz): 2.15461, 1.47701, 1.14511
Dipole moment mu (Debye): 1.0473
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1160.9838
Zero-point vibrational energy (Hartree): 0.1555
Internal energy at 0 K (Hartree): -423.056938
Internal energy at 298.15 K (Hartree): -423.0468
Enthalpy at 298.15 K (Hartree): -423.045856
Free energy at 298.15 K (Hartree): -423.093082
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -1881.0498438141
Atomization energy at 298.15 K (kcal/mol): -1891.5750522711
Atomization enthalpy at 298.15 K (kcal/mol): -1902.243960289
Atomization free energy at 298.15 K (kcal/mol): -1754.2196072611