Molecule SMILES: OC1CC(=O)CC2CC12
Rotational constants A, B, C (GHz): 2.1878, 1.74059, 1.22769
Dipole moment mu (Debye): 3.0513
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1065.2308
Zero-point vibrational energy (Hartree): 0.160291
Internal energy at 0 K (Hartree): -423.040987
Internal energy at 298.15 K (Hartree): -423.032781
Enthalpy at 298.15 K (Hartree): -423.031837
Free energy at 298.15 K (Hartree): -423.074072
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1871.040447755
Atomization energy at 298.15 K (kcal/mol): -1882.7780036
Atomization enthalpy at 298.15 K (kcal/mol): -1893.446911618
Atomization free energy at 298.15 K (kcal/mol): -1742.2906611711