Molecule SMILES: CC(=O)CC12CCC1O2
Rotational constants A, B, C (GHz): 3.4682, 1.09307, 0.96257
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1274.2734
Zero-point vibrational energy (Hartree): 0.157033
Internal energy at 0 K (Hartree): -423.012577
Internal energy at 298.15 K (Hartree): -423.003521
Enthalpy at 298.15 K (Hartree): -423.002576
Free energy at 298.15 K (Hartree): -423.047595
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1853.2129170651
Atomization energy at 298.15 K (kcal/mol): -1864.41709026
Atomization enthalpy at 298.15 K (kcal/mol): -1875.085370769
Atomization free energy at 298.15 K (kcal/mol): -1725.6761053781