Molecule SMILES: COC1CC1(C)N1CC1
Rotational constants A, B, C (GHz): 2.95665, 1.06778, 0.99441
Dipole moment mu (Debye): 1.5036
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1335.7895
Zero-point vibrational energy (Hartree): 0.192083
Internal energy at 0 K (Hartree): -404.286034
Internal energy at 298.15 K (Hartree): -404.276182
Enthalpy at 298.15 K (Hartree): -404.275238
Free energy at 298.15 K (Hartree): -404.320925
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -2012.196087269
Atomization energy at 298.15 K (kcal/mol): -2025.566421532
Atomization enthalpy at 298.15 K (kcal/mol): -2038.014317565
Atomization free energy at 298.15 K (kcal/mol): -1864.4710560341