Molecule SMILES: OC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 3.05625, 2.18991, 1.61422
Dipole moment mu (Debye): 2.7089
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 825.3438
Zero-point vibrational energy (Hartree): 0.130134
Internal energy at 0 K (Hartree): -383.678659
Internal energy at 298.15 K (Hartree): -383.671595
Enthalpy at 298.15 K (Hartree): -383.670651
Free energy at 298.15 K (Hartree): -383.70968
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1547.867037665
Atomization energy at 298.15 K (kcal/mol): -1557.654923047
Atomization enthalpy at 298.15 K (kcal/mol): -1566.545470559
Atomization free energy at 298.15 K (kcal/mol): -1440.320152682