Molecule SMILES: OC1CC11CC2(CC2)C1
Rotational constants A, B, C (GHz): 3.76447, 1.01446, 0.93698
Dipole moment mu (Debye): 1.3167
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1339.3777
Zero-point vibrational energy (Hartree): 0.181608
Internal energy at 0 K (Hartree): -387.043077
Internal energy at 298.15 K (Hartree): -387.03425
Enthalpy at 298.15 K (Hartree): -387.033306
Free energy at 298.15 K (Hartree): -387.077097
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -2008.685174414
Atomization energy at 298.15 K (kcal/mol): -2021.8107801671
Atomization enthalpy at 298.15 K (kcal/mol): -2033.665680195
Atomization free energy at 298.15 K (kcal/mol): -1867.4071706451