Molecule SMILES: OC12CCC1CC(=O)C2
Rotational constants A, B, C (GHz): 2.64184, 1.44378, 1.2499
Dipole moment mu (Debye): 2.4123
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1077.8165
Zero-point vibrational energy (Hartree): 0.159131
Internal energy at 0 K (Hartree): -423.050292
Internal energy at 298.15 K (Hartree): -423.042139
Enthalpy at 298.15 K (Hartree): -423.041195
Free energy at 298.15 K (Hartree): -423.083238
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1876.8794190001
Atomization energy at 298.15 K (kcal/mol): -1888.6502328221
Atomization enthalpy at 298.15 K (kcal/mol): -1899.31914084
Atomization free energy at 298.15 K (kcal/mol): -1748.042408665