Molecule SMILES: OC1C2CCC(=O)CC12
Rotational constants A, B, C (GHz): 2.44361, 1.56688, 1.37855
Dipole moment mu (Debye): 3.2376
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1032.9036
Zero-point vibrational energy (Hartree): 0.160515
Internal energy at 0 K (Hartree): -423.041242
Internal energy at 298.15 K (Hartree): -423.033121
Enthalpy at 298.15 K (Hartree): -423.032176
Free energy at 298.15 K (Hartree): -423.074081
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1871.2004625501
Atomization energy at 298.15 K (kcal/mol): -1882.9913566601
Atomization enthalpy at 298.15 K (kcal/mol): -1893.659637169
Atomization free energy at 298.15 K (kcal/mol): -1742.2963087521