Molecule SMILES: CC12CCC11CCC1O2
Rotational constants A, B, C (GHz): 2.46796, 1.74496, 1.50967
Dipole moment mu (Debye): 1.5585
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1017.9204
Zero-point vibrational energy (Hartree): 0.182672
Internal energy at 0 K (Hartree): -387.053173
Internal energy at 298.15 K (Hartree): -387.045082
Enthalpy at 298.15 K (Hartree): -387.044138
Free energy at 298.15 K (Hartree): -387.085371
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -2015.0205052781
Atomization energy at 298.15 K (kcal/mol): -2028.6079576551
Atomization enthalpy at 298.15 K (kcal/mol): -2040.462857683
Atomization free energy at 298.15 K (kcal/mol): -1872.5991801111