Molecule SMILES: OC12CCC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.56584, 1.51895, 1.27632
Dipole moment mu (Debye): 3.7041
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1061.4511
Zero-point vibrational energy (Hartree): 0.159316
Internal energy at 0 K (Hartree): -423.048076
Internal energy at 298.15 K (Hartree): -423.03983
Enthalpy at 298.15 K (Hartree): -423.038886
Free energy at 298.15 K (Hartree): -423.081269
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1875.4888590561
Atomization energy at 298.15 K (kcal/mol): -1887.2013145411
Atomization enthalpy at 298.15 K (kcal/mol): -1897.870222559
Atomization free energy at 298.15 K (kcal/mol): -1746.8068434441