Molecule SMILES: COC1CC2CCC12
Rotational constants A, B, C (GHz): 4.31646, 1.48531, 1.32934
Dipole moment mu (Debye): 1.0048
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1013.7086
Zero-point vibrational energy (Hartree): 0.177693
Internal energy at 0 K (Hartree): -348.967574
Internal energy at 298.15 K (Hartree): -348.959729
Enthalpy at 298.15 K (Hartree): -348.958785
Free energy at 298.15 K (Hartree): -349.0
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1865.1544133351
Atomization energy at 298.15 K (kcal/mol): -1878.007052673
Atomization enthalpy at 298.15 K (kcal/mol): -1889.269584205
Atomization free energy at 298.15 K (kcal/mol): -1732.003278625