Molecule SMILES: CC12CCC(CC1=O)C2
Rotational constants A, B, C (GHz): 2.31337, 1.83983, 1.42895
Dipole moment mu (Debye): 2.8713
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1024.8396
Zero-point vibrational energy (Hartree): 0.184564
Internal energy at 0 K (Hartree): -387.145034
Internal energy at 298.15 K (Hartree): -387.137094
Enthalpy at 298.15 K (Hartree): -387.13615
Free energy at 298.15 K (Hartree): -387.177051
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -2072.6641095271
Atomization energy at 298.15 K (kcal/mol): -2086.3463157631
Atomization enthalpy at 298.15 K (kcal/mol): -2098.201215791
Atomization free energy at 298.15 K (kcal/mol): -1930.1292052311