Molecule SMILES: OCCC1C2CCC12
Rotational constants A, B, C (GHz): 4.56556, 1.09712, 1.06425
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1192.8888
Zero-point vibrational energy (Hartree): 0.177768
Internal energy at 0 K (Hartree): -348.966368
Internal energy at 298.15 K (Hartree): -348.958138
Enthalpy at 298.15 K (Hartree): -348.957194
Free energy at 298.15 K (Hartree): -348.999556
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1864.397637481
Atomization energy at 298.15 K (kcal/mol): -1877.0086858541
Atomization enthalpy at 298.15 K (kcal/mol): -1888.271217386
Atomization free energy at 298.15 K (kcal/mol): -1731.724664629