Molecule SMILES: CC12CCCC(O1)C2O
Rotational constants A, B, C (GHz): 2.41413, 1.71338, 1.31762
Dipole moment mu (Debye): 1.1694
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1063.8311
Zero-point vibrational energy (Hartree): 0.183667
Internal energy at 0 K (Hartree): -424.227761
Internal energy at 298.15 K (Hartree): -424.219437
Enthalpy at 298.15 K (Hartree): -424.218493
Free energy at 298.15 K (Hartree): -424.259968
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1987.9001938071
Atomization energy at 298.15 K (kcal/mol): -2001.3408090781
Atomization enthalpy at 298.15 K (kcal/mol): -2013.1957091061
Atomization free energy at 298.15 K (kcal/mol): -1845.2284925491