Molecule SMILES: O=COC1C2CCCC12
Rotational constants A, B, C (GHz): 2.99952, 1.18916, 1.11856
Dipole moment mu (Debye): 3.8856
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1175.768
Zero-point vibrational energy (Hartree): 0.160472
Internal energy at 0 K (Hartree): -423.047536
Internal energy at 298.15 K (Hartree): -423.039331
Enthalpy at 298.15 K (Hartree): -423.038387
Free energy at 298.15 K (Hartree): -423.081218
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1875.150004196
Atomization energy at 298.15 K (kcal/mol): -1886.88818755
Atomization enthalpy at 298.15 K (kcal/mol): -1897.557095568
Atomization free energy at 298.15 K (kcal/mol): -1746.774840485