Molecule SMILES: CCC12CCC1C(=O)C2
Rotational constants A, B, C (GHz): 2.75927, 1.27546, 1.02928
Dipole moment mu (Debye): 3.0582
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1242.3298
Zero-point vibrational energy (Hartree): 0.181664
Internal energy at 0 K (Hartree): -387.093169
Internal energy at 298.15 K (Hartree): -387.084221
Enthalpy at 298.15 K (Hartree): -387.083276
Free energy at 298.15 K (Hartree): -387.127164
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -2040.1183552421
Atomization energy at 298.15 K (kcal/mol): -2053.1680324061
Atomization enthalpy at 298.15 K (kcal/mol): -2065.022304925
Atomization free energy at 298.15 K (kcal/mol): -1898.8246637481